RMG Output

Species (95)

IndexStructureLabelMol. Wt. (g/mol)
1. nonadiene(1) nonadiene 124.22
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.68 82.10 43.89 66.84 100.91 116.60
2. OH(2) OH 17.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.89 26.92 6.95 6.95 7.24 7.72
3. O2(3) O2 32.00
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.17 26.05 7.02 7.43 8.35 8.73
40. CCC=CC[CH]C(O)CC(40) CCC=CC[CH]C(O)CC 141.23
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.73 91.02 49.30 73.27 108.96 125.14
41. CC[CH]C(O)CC=CCC(41) CC[CH]C(O)CC=CCC 141.23
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.73 91.02 49.30 73.27 108.96 125.14
39. O(39) O 18.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.84 23.26 8.04 8.39 9.77 11.02
8. C[CH]C=CCC=CCC(8) C[CH]C=CCC=CCC 123.22
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.35 79.26 42.75 64.71 97.79 112.67
108. CCC=CCC(O[O])C(O)CC(108) CCC=CCC(O[O])C(O)CC 173.23
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.74 96.56 57.13 83.29 119.51 136.84
183. CCC=CCC(O)C(CC)O[O](183) CCC=CCC(O)C(CC)O[O] 173.23
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.74 96.56 57.13 83.29 119.51 136.84
301. CC=CC(CC=CCC)O[O](301) CC=CC(CC=CCC)O[O] 155.21
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.78 92.58 50.64 74.17 107.48 122.35
302. CCC=CCC=CC(C)O[O](302) CCC=CCC=CC(C)O[O] 155.21
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.31 92.98 50.36 74.11 107.63 122.39
672. CCC=CCC(O)C(CC)OO(672) CCC=CCC(O)C(CC)OO 174.24
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.84 96.34 59.19 86.77 124.57 141.87
479. CCC=CCC(OO)C(O)CC(479) CCC=CCC(OO)C(O)CC 174.24
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.84 96.34 59.19 86.77 124.57 141.87
480. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC 297.45
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.57 160.61 103.64 154.75 225.29 257.49
1589. CCC=CCC([O])C(O)CC(1589) CCC=CCC([O])C(O)CC 157.23
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.80 88.95 53.51 79.10 115.16 131.47
1825. CCC=CCC1OC1CC(1825) CCC=CCC1OC1CC 140.22
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 81.23 47.19 72.75 107.13 127.62
10. [CH2]C=CCC(10) [CH2]C=CCC 69.12
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.06 54.35 25.19 37.83 56.29 65.24
2286. CCC(O)C=O(2286) CCC(O)C=O 88.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.69 61.23 27.56 39.46 56.76 62.38
657. C=CC(CC)O[O](657) C=CC(CC)O[O] 101.12
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.73 66.08 32.52 46.38 66.01 74.72
673. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC 297.45
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.57 160.61 103.64 154.75 225.29 257.49
1439. CCC=CCC(O)C([O])CC(1439) CCC=CCC(O)C([O])CC 157.23
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.80 88.95 53.51 79.10 115.16 131.47
4416. CCC=CCC(O)C(=O)CC(4416) CCC=CCC(O)C(=O)CC 156.22
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.25 93.25 51.39 75.85 110.70 125.03
481. CC[CH]C(CC=CCC)OOC(CC=CCC)C(O)CC(481) CC[CH]C(CC=CCC)OOC(CC=CCC)C(O)CC 297.45
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.57 160.61 103.64 154.75 225.29 257.49
2844. CCC=CCO[O](2844) CCC=CCO[O] 101.12
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.02 68.32 31.66 44.94 64.98 74.64
674. CC[CH]C(CC=CCC)OOC(CC)C(O)CC=CCC(674) CC[CH]C(CC=CCC)OOC(CC)C(O)CC=CCC 297.45
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.57 160.61 103.64 154.75 225.29 257.49
106. CCC=CCC(O)C(O)CC(106) CCC=CCC(O)C(O)CC 158.24
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.76 90.41 54.48 80.71 117.96 135.06
883. CC=CC(CC=CCC)OO(883) CC=CC(CC=CCC)OO 156.22
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.88 92.36 52.71 77.64 112.55 127.40
1163. CCC=CCC=CC(C)OO(1163) CCC=CCC=CC(C)OO 156.22
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.41 92.76 52.45 77.59 112.68 127.47
3215. CCC(O)[C]=O(3215) CCC(O)[C]=O 87.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.79 62.35 26.69 37.56 52.96 57.86
8951. CCC(O)C(=O)O[O](8951) CCC(O)C(=O)O[O] 119.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.49 67.23 33.25 46.49 63.01 69.39
13. [CH2]CC=CCC=CCC(13) [CH2]CC=CCC=CCC 123.22
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.32 86.89 43.13 64.94 97.23 111.93
276. C=CC=CCC=CCC(276) C=CC=CCC=CCC 122.21
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.77 80.31 42.48 64.32 94.20 108.29
10089. CCC=CCC=CCCOOC(CC)C(O)CC=CCC(10089) CCC=CCC=CCCOOC(CC)C(O)CC=CCC 296.44
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.16 158.76 100.50 151.04 221.13 250.50
10058. CCC=CCC=CCCOOC(CC=CCC)C(O)CC(10058) CCC=CCC=CCCOOC(CC=CCC)C(O)CC 296.44
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.16 158.76 100.50 151.04 221.13 250.50
9092. CCC(O)C(=O)OO(9092) CCC(O)C(=O)OO 120.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-156.72 67.01 35.30 49.99 68.02 74.45
10759. C=C[C]=CCC=CCC(10759) C=C[C]=CCC=CCC 121.20
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.49 81.21 42.61 62.90 91.22 105.09
14364. C=CC(=CCC=CCC)O[O](14364) C=CC(=CCC=CCC)O[O] 153.20
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.19 91.32 48.96 70.35 99.52 113.22
1443. C=CC(CC)OO(1443) C=CC(CC)OO 102.13
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.83 65.86 34.56 49.89 71.01 79.77
3142. C=CC(CC)OOC([CH]CC=CCC)CC(3142) C=CC(CC)OOC([CH]CC=CCC)CC 225.35
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.56 130.13 79.01 117.84 171.81 195.35
4452. C=CC([O])CC(4452) C=CC([O])CC 85.12
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.57 58.81 28.75 42.36 61.32 69.44
4939. C=CC(=O)CC(4939) C=CC(=O)CC 84.12
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.41 60.97 27.52 39.33 57.13 64.62
884. CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) CC=CC(CC=CCC)OOC([CH]CC=CCC)CC 279.44
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.61 156.62 97.14 145.63 213.27 243.00
2322. CC=CC([O])CC=CCC(2322) CC=CC([O])CC=CCC 139.21
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.62 85.30 47.09 69.97 103.08 117.10
3218. CC=CC=O(3218) CC=CC=O 70.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.71 54.64 22.32 31.63 45.27 50.08
22744. CC=[C]C=O(22744) CC=[C]C=O 69.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.35 53.65 22.33 30.33 42.07 46.93
23456. CC=C(C=O)O[O](23456) CC=C(C=O)O[O] 101.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.69 65.16 28.80 37.65 50.31 54.99
3405. C=CC(CC)OOC([CH]CC)CC=CCC(3405) C=CC(CC)OOC([CH]CC)CC=CCC 225.35
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.56 130.13 79.01 117.84 171.81 195.35
14. CC[C]=CCC=CCC(14) CC[C]=CCC=CCC 123.22
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.22 85.28 43.61 64.92 97.15 111.90
12. CCC=C[CH]C=CCC(12) CCC=C[CH]C=CCC 123.22
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.22 78.05 41.73 65.00 98.06 114.10
655. CCC=CC=CC(CC)O[O](655) CCC=CC=CC(CC)O[O] 155.21
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.57 89.02 51.78 75.78 108.43 122.98
27694. CCC=CC(C=CCC)O[O](27694) CCC=CC(C=CCC)O[O] 155.21
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.45 93.26 50.39 73.97 107.56 122.35
27658. CCC=C=CC=CCC(27658) CCC=C=CC=CCC 122.21
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.50 78.94 43.68 65.08 94.80 108.67
239. CC=CC=CC=CCC(239) CC=CC=CC=CCC 122.21
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.57 76.24 43.61 65.51 94.59 108.65
3673. CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC 296.44
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.73 152.44 102.59 153.71 222.78 253.05
1745. CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC 296.44
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.73 152.44 102.59 153.71 222.78 253.05
32308. CC[CH]C(=CC=CCC)C([CH]CC)=CC=CCC(32308) CC[CH]C(=CC=CCC)C([CH]CC)=CC=CCC 244.41
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.70 125.94 83.90 130.24 192.53 222.39
38026. CCC=CC1C(=CCC)C(=CCC)C=CC1CC(38026) CCC=CC1C(=CCC)C(=CCC)C=CC1CC 244.41
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.90 122.66 84.12 128.45 191.08 221.79
38058. CCC=CC=C1C(=CCC)C=CC(CC)C1CC(38058) CCC=CC=C1C(=CCC)C=CC(CC)C1CC 244.41
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.07 120.44 84.04 129.86 191.55 222.60
38002. CCC=CC1C(=CCC)C(=CCC)C1C=CCC(38002) CCC=CC1C(=CCC)C(=CCC)C1C=CCC 244.41
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.58 121.97 84.77 128.29 191.27 219.72
38049. CCC=CC=C1C(=CCC)C(C=CCC)C1CC(38049) CCC=CC=C1C(=CCC)C(C=CCC)C1CC 244.41
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.41 121.13 84.84 129.51 192.06 220.45
50. C=CC(O)CC(50) C=CC(O)CC 86.13
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.53 60.27 29.72 43.97 64.12 73.03
15. CCC=[C]CC=CCC(15) CCC=[C]CC=CCC 123.22
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.22 85.28 43.61 64.92 97.15 111.90
33909. CC=CC=C[CH]C(CC)C([CH]CC)=CC=CCC(33909) CC=CC=C[CH]C(CC)C([CH]CC)=CC=CCC 244.41
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.31 128.78 83.81 128.50 191.98 221.51
33894. CC[CH]C(=CC=CCC)C(C)[CH]C=CC=CCC(33894) CC[CH]C(=CC=CCC)C(C)[CH]C=CC=CCC 244.41
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.48 129.16 83.43 128.57 191.94 221.68
23663. CC=C(C=O)OO(23663) CC=C(C=O)OO 102.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.79 64.94 30.81 41.28 55.19 60.13
14706. C=CC(=CCC=CCC)OO(14706) C=CC(=CCC=CCC)OO 154.21
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.91 91.10 51.00 73.83 104.59 118.25
57653. C=CC([O])=CCC=CCC(57653) C=CC([O])=CCC=CCC 137.20
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.65 90.77 44.26 64.74 94.68 107.23
60212. C=CC(=O)C(CC=CCC)O[O](60212) C=CC(=O)C(CC=CCC)O[O] 169.20
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.71 97.28 51.21 74.49 105.85 118.58
60703. C=CC(=O)C(CC=CCC)OO(60703) C=CC(=O)C(CC=CCC)OO 170.21
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.81 97.06 53.28 77.96 110.91 123.63
31566. C[CH]C=C=CC=CCC(31566) C[CH]C=C=CC=CCC 121.20
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.29 76.78 43.73 64.10 91.59 105.45
68087. CC=CC(=CC=CCC)O[O](68087) CC=CC(=CC=CCC)O[O] 153.20
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.99 87.25 50.11 71.52 99.94 113.58
68419. CC=CC(=CC=CCC)OO(68419) CC=CC(=CC=CCC)OO 154.21
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.11 87.03 52.15 75.01 104.99 118.61
73769. CC=CC([O])=CC=CCC(73769) CC=CC([O])=CC=CCC 137.20
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.91 80.68 44.15 65.31 96.17 108.99
76882. CC=CC(=O)C=CC(CC)O[O](76882) CC=CC(=O)C=CC(CC)O[O] 169.20
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.26 94.82 51.95 74.87 105.67 118.66
76883. CC=CC(=O)C(C=CCC)O[O](76883) CC=CC(=O)C(C=CCC)O[O] 169.20
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.82 96.79 51.23 74.05 105.21 118.28
77472. CC=CC(=O)C=CC(CC)OO(77472) CC=CC(=O)C=CC(CC)OO 170.21
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.36 94.60 53.99 78.35 110.75 123.67
56378. CC=C([O])C=O(56378) CC=C([O])C=O 85.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.46 57.94 25.08 33.36 46.00 50.42
89545. CC(O[O])C(=O)C=O(89545) CC(O[O])C(=O)C=O 117.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.89 71.73 30.55 42.00 56.40 60.34
89892. CCC=CC[CH]C(CC)OOC(C)C(=O)C=O(89892) CCC=CC[CH]C(CC)OOC(C)C(=O)C=O 241.30
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.72 135.78 77.06 113.46 162.20 180.98
94016. CC([O])C(=O)C=O(94016) CC([O])C(=O)C=O 101.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.73 64.45 27.01 37.81 51.99 55.15
92288. O=[C]C=O(92288) O=[C]C=O 57.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.32 48.84 14.12 17.68 22.07 21.17
96713. CC=O(96713) CC=O 44.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.78 46.36 13.25 18.12 27.03 29.68
98508. [O]OC(=O)C=O(98508) [O]OC(=O)C=O 89.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.86 61.19 19.61 25.38 31.74 32.44
98777. O=CC(=O)OO(98777) O=CC(=O)OO 90.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.09 60.97 21.70 28.85 36.79 37.52
77556. CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC(77556) CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC 293.42
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.09 158.87 98.45 146.33 211.46 239.31
87055. CC=CC(=O)C=CC([O])CC(87055) CC=CC(=O)C=CC([O])CC 153.20
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.10 87.55 48.30 70.67 101.36 113.27
109270. CC=CC(=O)C=CC(=O)CC(109270) CC=CC(=O)C=CC(=O)CC 152.19
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.71 84.20 46.89 67.82 96.83 108.50
76877. CC=CC(=O)C=CC(O)CC(76877) CC=CC(=O)C=CC(O)CC 154.21
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.06 89.01 49.28 72.28 104.16 116.86
46323. CCC=CC=C1[C]2C([CH]C(CC)C2CC)C1CC(46323) CCC=CC=C1[C]2C([CH]C(CC)C2CC)C1CC 244.41
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.19 58.16 86.15 132.66 196.25 224.97
3734. CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CCC=CC=CC(CC)OOC([CH]CC=CCC)CC 279.44
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.40 153.06 98.28 147.24 214.24 243.62
4451. CCC=CC=CC([O])CC(4451) CCC=CC=CC([O])CC 139.21
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.41 81.74 48.00 71.78 103.71 117.72
4937. CCC=CC=CC(=O)CC(4937) CCC=CC=CC(=O)CC 138.21
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.25 83.91 46.77 68.73 99.57 112.87
48. CCC=CC=CC(O)CC(48) CCC=CC=CC(O)CC 140.22
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.37 83.20 48.97 73.38 106.51 121.31
6653. CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CCC=CC=CC(CC)OOC([CH]CC)CC=CCC 279.44
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.40 153.06 98.28 147.24 214.24 243.62
1441. CCC=CC=CC(CC)OO(1441) CCC=CC=CC(CC)OO 156.22
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.67 88.80 53.87 79.26 113.49 128.04

Reactions (1141)

Reaction families:












check all     uncheck all

Reaction Details:




check all     uncheck all

Reaction List:

IndexReactionFamily
47. nonadiene(1) + OH(2) CCC=CC[CH]C(O)CC(40) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.1
Arrhenius(A=(670716,'m^3/(mol*s)'), n=0.34, Ea=(-4.06894,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cds_Cds,OJ_pri) for rate rule (Cds-CsH_Cds-CsH,OJ_pri)""")
! Template reaction: R_Addition_MultipleBond ! Estimated using template (Cds_Cds,OJ_pri) for rate rule (Cds-CsH_Cds-CsH,OJ_pri) C9H16(1)+OH(2)=C9H17O(40) 6.707e+11 0.340 -0.973
Estimated using template (Cds_Cds,OJ_pri) for rate rule (Cds-CsH_Cds-CsH,OJ_pri)
48. nonadiene(1) + OH(2) CC[CH]C(O)CC=CCC(41) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.1
Arrhenius(A=(670716,'m^3/(mol*s)'), n=0.34, Ea=(-4.06894,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cds_Cds,OJ_pri) for rate rule (Cds-CsH_Cds-CsH,OJ_pri)""")
! Template reaction: R_Addition_MultipleBond ! Estimated using template (Cds_Cds,OJ_pri) for rate rule (Cds-CsH_Cds-CsH,OJ_pri) C9H16(1)+OH(2)=C9H17O(41) 6.707e+11 0.340 -0.973
Estimated using template (Cds_Cds,OJ_pri) for rate rule (Cds-CsH_Cds-CsH,OJ_pri)
42. nonadiene(1) + OH(2) C[CH]C=CCC=CCC(8) + O(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.4
Arrhenius(A=(0.000472,'m^3/(mol*s)'), n=3.15, Ea=(-12.7528,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C/H2/OneDeC,O_pri_rad) for rate rule (C/H2/CdCs,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (C/H2/OneDeC,O_pri_rad) for rate rule (C/H2/CdCs,O_pri_rad) C9H16(1)+OH(2)=C9H15(8)+O(39) 4.720e+02 3.150 -3.048
Estimated using template (C/H2/OneDeC,O_pri_rad) for rate rule (C/H2/CdCs,O_pri_rad)
231. O2(3) + CCC=CC[CH]C(O)CC(40) CCC=CCC(O[O])C(O)CC(108) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/NonDeC,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/NonDeC,O2_birad) O2(3)+C9H17O(40)=S(108) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/NonDeC,O2_birad)
514. O2(3) + CC[CH]C(O)CC=CCC(41) CCC=CCC(O)C(CC)O[O](183) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/NonDeC,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/NonDeC,O2_birad) O2(3)+C9H17O(41)=S(183) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/NonDeC,O2_birad)
1094. O2(3) + C[CH]C=CCC=CCC(8) CC=CC(CC=CCC)O[O](301) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCs,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCs,O2_birad) O2(3)+C9H15(8)=S(301) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCs,O2_birad)
2127. O(39) + CC=CC(CC=CCC)O[O](301) CCC=CCC(O[O])C(O)CC(108) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.9-8.1-2.9-0.2
Arrhenius(A=(0.000221269,'m^3/(mol*s)'), n=3.13, Ea=(264.994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd/monosub_Cd/monosub,H_OH) for rate rule (Cd/H/Nd_Cd/H/Nd,H_OH)""")
! Template reaction: 1,3_Insertion_ROR ! Estimated using template (Cd/monosub_Cd/monosub,H_OH) for rate rule (Cd/H/Nd_Cd/H/Nd,H_OH) O(39)+S(301)=S(108) 2.213e+02 3.130 63.335
Estimated using template (Cd/monosub_Cd/monosub,H_OH) for rate rule (Cd/H/Nd_Cd/H/Nd,H_OH)
1097. O2(3) + C[CH]C=CCC=CCC(8) CCC=CCC=CC(C)O[O](302) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCs,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCs,O2_birad) O2(3)+C9H15(8)=S(302) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCs,O2_birad)
3345. nonadiene(1) + CCC=CCC(O)C(CC)O[O](183) C[CH]C=CCC=CCC(8) + CCC=CCC(O)C(CC)OO(672) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(2.964e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) C9H16(1)+S(183)=C9H15(8)+S(672) 2.964e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
3873. OH(2) + CCC=CCC(O)C(CC)OO(672) O(39) + CCC=CCC(O)C(CC)O[O](183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.4+6.7
Arrhenius(A=(0.0292058,'m^3/(mol*s)'), n=2.46667, Ea=(-3.01945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_pri_rad) for rate rule (ROOH_sec,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_pri_rad) for rate rule (ROOH_sec,O_pri_rad) OH(2)+S(672)=O(39)+S(183) 2.921e+04 2.467 -0.722
Estimated using template (O_sec,O_pri_rad) for rate rule (ROOH_sec,O_pri_rad)
2202. nonadiene(1) + CCC=CCC(O[O])C(O)CC(108) C[CH]C=CCC=CCC(8) + CCC=CCC(OO)C(O)CC(479) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(2.964e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) C9H16(1)+S(108)=C9H15(8)+S(479) 2.964e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
2730. OH(2) + CCC=CCC(OO)C(O)CC(479) CCC=CCC(O[O])C(O)CC(108) + O(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.4+6.7
Arrhenius(A=(0.0292058,'m^3/(mol*s)'), n=2.46667, Ea=(-3.01945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_pri_rad) for rate rule (ROOH_sec,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_pri_rad) for rate rule (ROOH_sec,O_pri_rad) OH(2)+S(479)=S(108)+O(39) 2.921e+04 2.467 -0.722
Estimated using template (O_sec,O_pri_rad) for rate rule (ROOH_sec,O_pri_rad)
9224. CCC=CC[CH]C(O)CC(40) + CCC=CCC(O)C(CC)OO(672) CC[CH]C(O)CC=CCC(41) + CCC=CCC(OO)C(O)CC(479) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-Os(H)Cs(CsCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-Os(H)Cs(CsCsH),CsJ-CsCsH) C9H17O(40)+S(672)=C9H17O(41)+S(479) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-Os(H)Cs(CsCsH),CsJ-CsCsH)
9631. CCC=CCC(O)C(CC)O[O](183) + CCC=CCC(OO)C(O)CC(479) CCC=CCC(O[O])C(O)CC(108) + CCC=CCC(O)C(CC)OO(672) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC) S(183)+S(479)=S(108)+S(672) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)
2207. nonadiene(1) + CCC=CCC(O[O])C(O)CC(108) CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.7+5.4
Arrhenius(A=(92.4,'cm^3/(mol*s)'), n=3.09, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)""")
! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os) C9H16(1)+S(108)=S(480) 9.240e+01 3.090 7.200
Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)
10097. OH(2) + CCC=CCC([O])C(O)CC(1589) CCC=CCC(OO)C(O)CC(479) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/NonDe)""")
! Template reaction: R_Recombination ! Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/NonDe) OH(2)+S(1589)=S(479) 2.000e+13 0.000 0.000
Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/NonDe)
11300. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) CCC=CCC([O])C(O)CC(1589) + CCC=CCC1OC1CC(1825) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.1+12.1+12.1
Arrhenius(A=(1.38e+12,'s^-1','*|/',1.2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)""")
! Template reaction: Cyclic_Ether_Formation ! Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra) S(480)=S(1589)+S(1825) 1.380e+12 0.000 0.000
Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)
15699. [CH2]C=CCC(10) + CCC(O)C=O(2286) CCC=CCC([O])C(O)CC(1589) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.4+3.3+3.7
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (CO_O,CsJ) for rate rule (CO/H/Cs,CsJ-CdHH)""")
! Template reaction: R_Addition_MultipleBond ! Estimated using template (CO_O,CsJ) for rate rule (CO/H/Cs,CsJ-CdHH) C5H9(10)+S(2286)=S(1589) 1.000e+11 0.000 11.900
Estimated using template (CO_O,CsJ) for rate rule (CO/H/Cs,CsJ-CdHH)
19953. O2(3) + [CH2]C=CCC(10) C=CC(CC)O[O](657) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCs,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCs,O2_birad) O2(3)+C5H9(10)=S(657) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCs,O2_birad)
3350. nonadiene(1) + CCC=CCC(O)C(CC)O[O](183) CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.7+5.4
Arrhenius(A=(92.4,'cm^3/(mol*s)'), n=3.09, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)""")
! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os) C9H16(1)+S(183)=S(673) 9.240e+01 3.090 7.200
Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)
12327. CC[CH]C(O)CC=CCC(41) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) CCC=CC[CH]C(O)CC(40) + CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-Os(Cs)Cs(CsCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-Os(Cs)Cs(CsCsH),CsJ-CsCsH) C9H17O(41)+S(480)=C9H17O(40)+S(673) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-Os(Cs)Cs(CsCsH),CsJ-CsCsH)
9025. OH(2) + CCC=CCC(O)C([O])CC(1439) CCC=CCC(O)C(CC)OO(672) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/NonDe)""")
! Template reaction: R_Recombination ! Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/NonDe) OH(2)+S(1439)=S(672) 2.000e+13 0.000 0.000
Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/NonDe)
15743. CCC=CCC([O])C(O)CC(1589) CCC=CCC(O)C([O])CC(1439) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+4.8+7.3+8.6
Arrhenius(A=(4.51261e+06,'s^-1'), n=1.5802, Ea=(125.958,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (RnH,Y_rad_out,XH_out) for rate rule (R4H_SSS,O_rad_out,O_H_out)""")
! Template reaction: intra_H_migration ! Estimated using template (RnH,Y_rad_out,XH_out) for rate rule (R4H_SSS,O_rad_out,O_H_out) S(1589)=S(1439) 4.513e+06 1.580 30.105
Estimated using template (RnH,Y_rad_out,XH_out) for rate rule (R4H_SSS,O_rad_out,O_H_out)
17920. CCC=CCC(O)C([O])CC(1439) + CCC=CCC(OO)C(O)CC(479) CCC=CCC(O)C(CC)OO(672) + CCC=CCC([O])C(O)CC(1589) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs) S(1439)+S(479)=S(672)+S(1589) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)
26534. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) CCC=CCC(O)C([O])CC(1439) + CCC=CCC1OC1CC(1825) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.1+12.1+12.1
Arrhenius(A=(1.38e+12,'s^-1','*|/',1.2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)""")
! Template reaction: Cyclic_Ether_Formation ! Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra) S(673)=S(1439)+S(1825) 1.380e+12 0.000 0.000
Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)
31695. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CCC=CCC([O])C(O)CC(1589) CCC=CCC(O)C([O])CC(1439) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(673)+S(1589)=S(1439)+S(480) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
33247. OH(2) + CCC=CCC(O)C([O])CC(1439) O(39) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_pri_rad,C/H/NdNd_Rrad) for rate rule (O_pri_rad,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_pri_rad,C/H/NdNd_Rrad) for rate rule (O_pri_rad,C/H/NdNd_Orad) OH(2)+S(1439)=O(39)+S(4416) 1.210e+13 0.000 0.000
Estimated using template (O_pri_rad,C/H/NdNd_Rrad) for rate rule (O_pri_rad,C/H/NdNd_Orad)
34065. C[CH]C=CCC=CCC(8) + CCC=CCC(O)C([O])CC(1439) nonadiene(1) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdNd_Orad) C9H15(8)+S(1439)=C9H16(1)+S(4416) 2.560e+13 -0.350 0.000
Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdNd_Orad)
34150. CCC=CCC(O[O])C(O)CC(108) + CCC=CCC(O)C([O])CC(1439) CCC=CCC(OO)C(O)CC(479) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad) S(108)+S(1439)=S(479)+S(4416) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)
34384. CCC=CCC(O)C(CC)O[O](183) + CCC=CCC(O)C([O])CC(1439) CCC=CCC(O)C(CC)OO(672) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad) S(183)+S(1439)=S(672)+S(4416) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)
2208. nonadiene(1) + CCC=CCC(O[O])C(O)CC(108) CC[CH]C(CC=CCC)OOC(CC=CCC)C(O)CC(481) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.7+5.4
Arrhenius(A=(92.4,'cm^3/(mol*s)'), n=3.09, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)""")
! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os) C9H16(1)+S(108)=S(481) 9.240e+01 3.090 7.200
Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)
19786. CC[CH]C(CC=CCC)OOC(CC=CCC)C(O)CC(481) CCC=CCC([O])C(O)CC(1589) + CCC=CCC1OC1CC(1825) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.1+12.1+12.1
Arrhenius(A=(1.38e+12,'s^-1','*|/',1.2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)""")
! Template reaction: Cyclic_Ether_Formation ! Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra) S(481)=S(1589)+S(1825) 1.380e+12 0.000 0.000
Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)
19950. O2(3) + [CH2]C=CCC(10) CCC=CCO[O](2844) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H2/Cd,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H2/Cd,O2_birad) O2(3)+C5H9(10)=S(2844) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H2/Cd,O2_birad)
3351. nonadiene(1) + CCC=CCC(O)C(CC)O[O](183) CC[CH]C(CC=CCC)OOC(CC)C(O)CC=CCC(674) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.7+5.4
Arrhenius(A=(92.4,'cm^3/(mol*s)'), n=3.09, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)""")
! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os) C9H16(1)+S(183)=S(674) 9.240e+01 3.090 7.200
Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)
36196. CC[CH]C(CC=CCC)OOC(CC)C(O)CC=CCC(674) CCC=CCC(O)C([O])CC(1439) + CCC=CCC1OC1CC(1825) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.1+12.1+12.1
Arrhenius(A=(1.38e+12,'s^-1','*|/',1.2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)""")
! Template reaction: Cyclic_Ether_Formation ! Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra) S(674)=S(1439)+S(1825) 1.380e+12 0.000 0.000
Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)
40944. CC[CH]C(O)CC=CCC(41) + CC[CH]C(CC=CCC)OOC(CC=CCC)C(O)CC(481) CCC=CC[CH]C(O)CC(40) + CC[CH]C(CC=CCC)OOC(CC)C(O)CC=CCC(674) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-Os(Cs)Cs(CsCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-Os(Cs)Cs(CsCsH),CsJ-CsCsH) C9H17O(41)+S(481)=C9H17O(40)+S(674) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-Os(Cs)Cs(CsCsH),CsJ-CsCsH)
47267. CCC=CCC(O)C([O])CC(1439) + CC[CH]C(CC=CCC)OOC(CC=CCC)C(O)CC(481) CC[CH]C(CC=CCC)OOC(CC)C(O)CC=CCC(674) + CCC=CCC([O])C(O)CC(1589) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(1439)+S(481)=S(674)+S(1589) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
209. OH(2) + CCC=CC[CH]C(O)CC(40) CCC=CCC(O)C(O)CC(106) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/NonDeC,O_pri_rad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/NonDeC,O_pri_rad) OH(2)+C9H17O(40)=S(106) 1.000e+13 0.000 0.000
Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/NonDeC,O_pri_rad)
492. OH(2) + CC[CH]C(O)CC=CCC(41) CCC=CCC(O)C(O)CC(106) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/NonDeC,O_pri_rad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/NonDeC,O_pri_rad) OH(2)+C9H17O(41)=S(106) 1.000e+13 0.000 0.000
Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/NonDeC,O_pri_rad)
9228. CCC=CC[CH]C(O)CC(40) + CCC=CCC(O)C(CC)OO(672) CCC=CCC(O)C([O])CC(1439) + CCC=CCC(O)C(O)CC(106) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) C9H17O(40)+S(672)=S(1439)+S(106) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
9336. CC[CH]C(O)CC=CCC(41) + CCC=CCC(O)C(CC)OO(672) CCC=CCC(O)C([O])CC(1439) + CCC=CCC(O)C(O)CC(106) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) C9H17O(41)+S(672)=S(1439)+S(106) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
10299. CCC=CC[CH]C(O)CC(40) + CCC=CCC(OO)C(O)CC(479) CCC=CCC([O])C(O)CC(1589) + CCC=CCC(O)C(O)CC(106) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) C9H17O(40)+S(479)=S(1589)+S(106) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
10407. CC[CH]C(O)CC=CCC(41) + CCC=CCC(OO)C(O)CC(479) CCC=CCC([O])C(O)CC(1589) + CCC=CCC(O)C(O)CC(106) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) C9H17O(41)+S(479)=S(1589)+S(106) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
15810. nonadiene(1) + CCC=CCC([O])C(O)CC(1589) C[CH]C=CCC=CCC(8) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.6+5.1
Arrhenius(A=(475.72,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC) C9H16(1)+S(1589)=C9H15(8)+S(106) 4.757e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)
16341. OH(2) + CCC=CCC(O)C(O)CC(106) O(39) + CCC=CCC([O])C(O)CC(1589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.7+6.2+6.6
Arrhenius(A=(17.3,'cm^3/(mol*s)'), n=3.4, Ea=(-4.76976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule (O_pri,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (O_pri,O_rad/NonDeC) OH(2)+S(106)=O(39)+S(1589) 1.730e+01 3.400 -1.140
Exact match found for rate rule (O_pri,O_rad/NonDeC)
17906. CCC=CCC(O)C(CC)OO(672) + CCC=CCC([O])C(O)CC(1589) CCC=CCC(O)C(CC)O[O](183) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC) S(672)+S(1589)=S(183)+S(106) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)
18017. CCC=CCC([O])C(O)CC(1589) + CCC=CCC(OO)C(O)CC(479) CCC=CCC(O[O])C(O)CC(108) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC) S(1589)+S(479)=S(108)+S(106) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)
33234. nonadiene(1) + CCC=CCC(O)C([O])CC(1439) C[CH]C=CCC=CCC(8) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.6+5.1
Arrhenius(A=(475.72,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC) C9H16(1)+S(1439)=C9H15(8)+S(106) 4.757e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)
33765. OH(2) + CCC=CCC(O)C(O)CC(106) O(39) + CCC=CCC(O)C([O])CC(1439) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.7+6.2+6.6
Arrhenius(A=(17.3,'cm^3/(mol*s)'), n=3.4, Ea=(-4.76976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule (O_pri,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (O_pri,O_rad/NonDeC) OH(2)+S(106)=O(39)+S(1439) 1.730e+01 3.400 -1.140
Exact match found for rate rule (O_pri,O_rad/NonDeC)
35330. CCC=CCC(O)C(CC)OO(672) + CCC=CCC(O)C([O])CC(1439) CCC=CCC(O)C(CC)O[O](183) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC) S(672)+S(1439)=S(183)+S(106) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)
35440. CCC=CCC(O)C([O])CC(1439) + CCC=CCC(OO)C(O)CC(479) CCC=CCC(O[O])C(O)CC(108) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC) S(1439)+S(479)=S(108)+S(106) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)
35871. CCC=CCC(O)C([O])CC(1439) + CCC=CCC([O])C(O)CC(1589) CCC=CCC(O)C(O)CC(106) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdNd_Orad) S(1439)+S(1589)=S(106)+S(4416) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdNd_Orad)
37105. CCC=CCC(O)C([O])CC(1439) + CCC=CCC(O)C([O])CC(1439) CCC=CCC(O)C(O)CC(106) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdNd_Orad) S(1439)+S(1439)=S(106)+S(4416) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdNd_Orad)
60644. CCC=CC[CH]C(O)CC(40) + CCC=CCC(O)C(O)CC(106) CC[CH]C(O)CC=CCC(41) + CCC=CCC(O)C(O)CC(106) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH) C9H17O(40)+S(106)=C9H17O(41)+S(106) 2.086e-03 4.623 36.696
Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH)
61904. CCC=CCC(O)C([O])CC(1439) + CCC=CCC(O)C(O)CC(106) CCC=CCC([O])C(O)CC(1589) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC) S(1439)+S(106)=S(1589)+S(106) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)
4724. nonadiene(1) + CC=CC(CC=CCC)O[O](301) CC=CC(CC=CCC)OO(883) + C[CH]C=CCC=CCC(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(2.964e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) C9H16(1)+S(301)=S(883)+C9H15(8) 2.964e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
5393. OH(2) + CC=CC(CC=CCC)OO(883) O(39) + CC=CC(CC=CCC)O[O](301) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.4+6.7
Arrhenius(A=(0.0292058,'m^3/(mol*s)'), n=2.46667, Ea=(-3.01945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad) OH(2)+S(883)=O(39)+S(301) 2.921e+04 2.467 -0.722
Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)
9481. CC=CC(CC=CCC)OO(883) + CC[CH]C(O)CC=CCC(41) C[CH]C=CCC=CCC(8) + CCC=CCC(O)C(CC)OO(672) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) S(883)+C9H17O(41)=C9H15(8)+S(672) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
9884. CC=CC(CC=CCC)OO(883) + CCC=CCC(O)C(CC)O[O](183) CCC=CCC(O)C(CC)OO(672) + CC=CC(CC=CCC)O[O](301) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(883)+S(183)=S(672)+S(301) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
10101. CC=CC(CC=CCC)OO(883) + O(39) CCC=CCC(OO)C(O)CC(479) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.9-8.1-2.9-0.2
Arrhenius(A=(0.000221269,'m^3/(mol*s)'), n=3.13, Ea=(264.994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd/monosub_Cd/monosub,H_OH) for rate rule (Cd/H/Nd_Cd/H/Nd,H_OH)""")
! Template reaction: 1,3_Insertion_ROR ! Estimated using template (Cd/monosub_Cd/monosub,H_OH) for rate rule (Cd/H/Nd_Cd/H/Nd,H_OH) S(883)+O(39)=S(479) 2.213e+02 3.130 63.335
Estimated using template (Cd/monosub_Cd/monosub,H_OH) for rate rule (Cd/H/Nd_Cd/H/Nd,H_OH)
10552. CC=CC(CC=CCC)OO(883) + CCC=CC[CH]C(O)CC(40) C[CH]C=CCC=CCC(8) + CCC=CCC(OO)C(O)CC(479) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) S(883)+C9H17O(40)=C9H15(8)+S(479) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
10954. CCC=CCC(O[O])C(O)CC(108) + CC=CC(CC=CCC)OO(883) CC=CC(CC=CCC)O[O](301) + CCC=CCC(OO)C(O)CC(479) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(108)+S(883)=S(301)+S(479) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
34618. CCC=CCC(O)C([O])CC(1439) + CC=CC(CC=CCC)O[O](301) CC=CC(CC=CCC)OO(883) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad) S(1439)+S(301)=S(883)+S(4416) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)
61305. CC=CC(CC=CCC)OO(883) + CCC=CCC(O)C([O])CC(1439) CC=CC(CC=CCC)O[O](301) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(883)+S(1439)=S(301)+S(106) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
61306. CC=CC(CC=CCC)OO(883) + CCC=CCC([O])C(O)CC(1589) CC=CC(CC=CCC)O[O](301) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(883)+S(1589)=S(301)+S(106) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
6746. nonadiene(1) + CCC=CCC=CC(C)O[O](302) C[CH]C=CCC=CCC(8) + CCC=CCC=CC(C)OO(1163) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(2.964e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) C9H16(1)+S(302)=C9H15(8)+S(1163) 2.964e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
7415. OH(2) + CCC=CCC=CC(C)OO(1163) O(39) + CCC=CCC=CC(C)O[O](302) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.4+6.7
Arrhenius(A=(0.0292058,'m^3/(mol*s)'), n=2.46667, Ea=(-3.01945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad) OH(2)+S(1163)=O(39)+S(302) 2.921e+04 2.467 -0.722
Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)
9529. CC[CH]C(O)CC=CCC(41) + CCC=CCC=CC(C)OO(1163) C[CH]C=CCC=CCC(8) + CCC=CCC(O)C(CC)OO(672) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(41)+S(1163)=C9H15(8)+S(672) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
10033. CCC=CCC(O)C(CC)O[O](183) + CCC=CCC=CC(C)OO(1163) CCC=CCC(O)C(CC)OO(672) + CCC=CCC=CC(C)O[O](302) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(183)+S(1163)=S(672)+S(302) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
10600. CCC=CC[CH]C(O)CC(40) + CCC=CCC=CC(C)OO(1163) C[CH]C=CCC=CCC(8) + CCC=CCC(OO)C(O)CC(479) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(40)+S(1163)=C9H15(8)+S(479) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
11103. CCC=CCC(O[O])C(O)CC(108) + CCC=CCC=CC(C)OO(1163) CCC=CCC=CC(C)O[O](302) + CCC=CCC(OO)C(O)CC(479) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(108)+S(1163)=S(302)+S(479) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
34927. CCC=CCC(O)C([O])CC(1439) + CCC=CCC=CC(C)O[O](302) CCC=CCC=CC(C)OO(1163) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad) S(1439)+S(302)=S(1163)+S(4416) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)
61462. CCC=CCC=CC(C)OO(1163) + CCC=CCC(O)C([O])CC(1439) CCC=CCC=CC(C)O[O](302) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1163)+S(1439)=S(302)+S(106) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
61463. CCC=CCC=CC(C)OO(1163) + CCC=CCC([O])C(O)CC(1589) CCC=CCC=CC(C)O[O](302) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1163)+S(1589)=S(302)+S(106) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
63784. C[CH]C=CCC=CCC(8) + CCC=CCC=CC(C)OO(1163) CC=CC(CC=CCC)OO(883) + C[CH]C=CCC=CCC(8) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) C9H15(8)+S(1163)=S(883)+C9H15(8) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
64416. CC=CC(CC=CCC)OO(883) + CCC=CCC=CC(C)O[O](302) CCC=CCC=CC(C)OO(1163) + CC=CC(CC=CCC)O[O](301) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(883)+S(302)=S(1163)+S(301) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
23011. OH(2) + CCC(O)C=O(2286) O(39) + CCC(O)[C]=O(3215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.2+6.4
Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=1.8, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K'), comment="""Estimated using template (CO/H/NonDe,O_pri_rad) for rate rule (CO/H/Cs\Cs|Cs,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (CO/H/NonDe,O_pri_rad) for rate rule (CO/H/Cs\Cs|Cs,O_pri_rad) OH(2)+S(2286)=O(39)+S(3215) 2.000e+06 1.800 -1.300
Estimated using template (CO/H/NonDe,O_pri_rad) for rate rule (CO/H/Cs\Cs|Cs,O_pri_rad)
23271. nonadiene(1) + CCC(O)[C]=O(3215) C[CH]C=CCC=CCC(8) + CCC(O)C=O(2286) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+3.5+5.0+5.9
Arrhenius(A=(0.0244508,'m^3/(mol*s)'), n=2.765, Ea=(61.6512,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,CO_sec_rad) for rate rule (C/H2/CdCs,CO_rad/NonDe)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,CO_sec_rad) for rate rule (C/H2/CdCs,CO_rad/NonDe) C9H16(1)+S(3215)=C9H15(8)+S(2286) 2.445e+04 2.765 14.735
Estimated using template (C_sec,CO_sec_rad) for rate rule (C/H2/CdCs,CO_rad/NonDe)
23340. CCC(O)[C]=O(3215) + CCC=CCC(OO)C(O)CC(479) CCC=CCC(O[O])C(O)CC(108) + CCC(O)C=O(2286) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.2+5.0+5.6
Arrhenius(A=(0.0009569,'cm^3/(mol*s)'), n=4.45, Ea=(2.25936,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) S(3215)+S(479)=S(108)+S(2286) 9.569e-04 4.450 0.540
Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)
23412. CCC=CCC(O)C(CC)OO(672) + CCC(O)[C]=O(3215) CCC=CCC(O)C(CC)O[O](183) + CCC(O)C=O(2286) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.2+5.0+5.6
Arrhenius(A=(0.0009569,'cm^3/(mol*s)'), n=4.45, Ea=(2.25936,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) S(672)+S(3215)=S(183)+S(2286) 9.569e-04 4.450 0.540
Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)
23500. CC=CC(CC=CCC)OO(883) + CCC(O)[C]=O(3215) CC=CC(CC=CCC)O[O](301) + CCC(O)C=O(2286) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.2+5.0+5.6
Arrhenius(A=(9.569e-10,'m^3/(mol*s)'), n=4.45, Ea=(2.25936,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) S(883)+S(3215)=S(301)+S(2286) 9.569e-04 4.450 0.540
Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)
23594. CCC=CCC=CC(C)OO(1163) + CCC(O)[C]=O(3215) CCC=CCC=CC(C)O[O](302) + CCC(O)C=O(2286) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.2+5.0+5.6
Arrhenius(A=(9.569e-10,'m^3/(mol*s)'), n=4.45, Ea=(2.25936,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) S(1163)+S(3215)=S(302)+S(2286) 9.569e-04 4.450 0.540
Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)
23889. CCC=CCC([O])C(O)CC(1589) + CCC(O)C=O(2286) CCC(O)[C]=O(3215) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+4.7+5.2
Arrhenius(A=(3.01e+06,'m^3/(mol*s)'), n=0, Ea=(49.8733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_sec,O_sec_rad) for rate rule (CO/H/Cs\Cs|Cs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (CO_sec,O_sec_rad) for rate rule (CO/H/Cs\Cs|Cs,O_rad/NonDeC) S(1589)+S(2286)=S(3215)+S(106) 3.010e+12 0.000 11.920
Estimated using template (CO_sec,O_sec_rad) for rate rule (CO/H/Cs\Cs|Cs,O_rad/NonDeC)
36506. CCC=CCC(O)C([O])CC(1439) + CCC(O)C=O(2286) CCC(O)[C]=O(3215) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+4.7+5.2
Arrhenius(A=(3.01e+06,'m^3/(mol*s)'), n=0, Ea=(49.8733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_sec,O_sec_rad) for rate rule (CO/H/Cs\Cs|Cs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (CO_sec,O_sec_rad) for rate rule (CO/H/Cs\Cs|Cs,O_rad/NonDeC) S(1439)+S(2286)=S(3215)+S(106) 3.010e+12 0.000 11.920
Estimated using template (CO_sec,O_sec_rad) for rate rule (CO/H/Cs\Cs|Cs,O_rad/NonDeC)
39248. CCC=CCC(O)C([O])CC(1439) + CCC(O)[C]=O(3215) CCC(O)C=O(2286) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H/NdNd_Orad) S(1439)+S(3215)=S(2286)+S(4416) 1.810e+14 0.000 0.000
Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H/NdNd_Orad)
70316. O2(3) + CCC(O)[C]=O(3215) CCC(O)C(=O)O[O](8951) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3.01e+12,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(300,'K'), comment="""Exact match found for rate rule (CO_rad/NonDe,O2_birad)""")
! Template reaction: R_Recombination ! Exact match found for rate rule (CO_rad/NonDe,O2_birad) O2(3)+S(3215)=S(8951) 3.010e+12 0.000 0.000
Exact match found for rate rule (CO_rad/NonDe,O2_birad)
44. nonadiene(1) + OH(2) O(39) + [CH2]CC=CCC=CCC(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.3+6.7+7.0
Arrhenius(A=(282000,'cm^3/(mol*s)'), n=2.31, Ea=(1.6485,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule (C/H3/Cs,O_pri_rad)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,O_pri_rad) C9H16(1)+OH(2)=O(39)+C9H15(13) 2.820e+05 2.310 0.394
Exact match found for rate rule (C/H3/Cs,O_pri_rad)
912. C[CH]C=CCC=CCC(8) [CH2]CC=CCC=CCC(13) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+3.0+6.7+8.6
Arrhenius(A=(6.18e+09,'s^-1'), n=1.22, Ea=(199.995,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (R2H_S,C_rad_out_H/OneDe,Cs_H_out_2H)""")
! Template reaction: intra_H_migration ! Exact match found for rate rule (R2H_S,C_rad_out_H/OneDe,Cs_H_out_2H) C9H15(8)=C9H15(13) 6.180e+09 1.220 47.800
Exact match found for rate rule (R2H_S,C_rad_out_H/OneDe,Cs_H_out_2H)
1014. nonadiene(1) + [CH2]CC=CCC=CCC(13) nonadiene(1) + C[CH]C=CCC=CCC(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.8+4.8+5.5
Arrhenius(A=(0.003612,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (C/H3/Cs,C_rad/H/CdCs)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,C_rad/H/CdCs) C9H16(1)+C9H15(13)=C9H16(1)+C9H15(8) 3.612e-03 4.340 3.500
Exact match found for rate rule (C/H3/Cs,C_rad/H/CdCs)
2204. [CH2]CC=CCC=CCC(13) + CCC=CCC(OO)C(O)CC(479) nonadiene(1) + CCC=CCC(O[O])C(O)CC(108) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Exact match found for rate rule (C/H3/Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,OOC) C9H15(13)+S(479)=C9H16(1)+S(108) 2.510e-11 6.770 -8.600
Exact match found for rate rule (C/H3/Cs,OOC)
3347. [CH2]CC=CCC=CCC(13) + CCC=CCC(O)C(CC)OO(672) nonadiene(1) + CCC=CCC(O)C(CC)O[O](183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Exact match found for rate rule (C/H3/Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,OOC) C9H15(13)+S(672)=C9H16(1)+S(183) 2.510e-11 6.770 -8.600
Exact match found for rate rule (C/H3/Cs,OOC)
4726. CC=CC(CC=CCC)OO(883) + [CH2]CC=CCC=CCC(13) nonadiene(1) + CC=CC(CC=CCC)O[O](301) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.7+4.3+4.8
Arrhenius(A=(7.98473e-07,'m^3/(mol*s)'), n=3.338, Ea=(4.86181,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H3/Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,OOC) S(883)+C9H15(13)=C9H16(1)+S(301) 7.985e-01 3.338 1.162
Exact match found for rate rule (C/H3/Cs,OOC)
6748. [CH2]CC=CCC=CCC(13) + CCC=CCC=CC(C)OO(1163) nonadiene(1) + CCC=CCC=CC(C)O[O](302) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.7+4.3+4.8
Arrhenius(A=(7.98473e-07,'m^3/(mol*s)'), n=3.338, Ea=(4.86181,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H3/Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,OOC) C9H15(13)+S(1163)=C9H16(1)+S(302) 7.985e-01 3.338 1.162
Exact match found for rate rule (C/H3/Cs,OOC)
15812. [CH2]CC=CCC=CCC(13) + CCC=CCC(O)C(O)CC(106) nonadiene(1) + CCC=CCC([O])C(O)CC(1589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.5+3.7+4.4
Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (C/H3/Cs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,O_rad/NonDeC) C9H15(13)+S(106)=C9H16(1)+S(1589) 1.440e+01 3.100 8.940
Exact match found for rate rule (C/H3/Cs,O_rad/NonDeC)
33236. [CH2]CC=CCC=CCC(13) + CCC=CCC(O)C(O)CC(106) nonadiene(1) + CCC=CCC(O)C([O])CC(1439) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.5+3.7+4.4
Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (C/H3/Cs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,O_rad/NonDeC) C9H15(13)+S(106)=C9H16(1)+S(1439) 1.440e+01 3.100 8.940
Exact match found for rate rule (C/H3/Cs,O_rad/NonDeC)
37299. [CH2]CC=CCC=CCC(13) + CCC=CCC(O)C([O])CC(1439) nonadiene(1) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(843000,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_rad/H2/Cs,C/H/NdNd_Rrad) for rate rule (C_rad/H2/Cs,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_rad/H2/Cs,C/H/NdNd_Rrad) for rate rule (C_rad/H2/Cs,C/H/NdNd_Orad) C9H15(13)+S(1439)=C9H16(1)+S(4416) 8.430e+11 0.000 0.000
Estimated using template (C_rad/H2/Cs,C/H/NdNd_Rrad) for rate rule (C_rad/H2/Cs,C/H/NdNd_Orad)
70284. nonadiene(1) + CCC(O)[C]=O(3215) [CH2]CC=CCC=CCC(13) + CCC(O)C=O(2286) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+2.7+4.4+5.4
Arrhenius(A=(18120,'cm^3/(mol*s)','*|/',5), n=2.75, Ea=(73.3455,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (C/H3/Cs,CO_rad/NonDe)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,CO_rad/NonDe) C9H16(1)+S(3215)=C9H15(13)+S(2286) 1.812e+04 2.750 17.530
Exact match found for rate rule (C/H3/Cs,CO_rad/NonDe)
1066. OH(2) + C[CH]C=CCC=CCC(8) O(39) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (O_pri_rad,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Exact match found for rate rule (O_pri_rad,Cmethyl_Csrad) OH(2)+C9H15(8)=O(39)+C9H14(276) 7.230e+13 0.000 0.000
Exact match found for rate rule (O_pri_rad,Cmethyl_Csrad)
2078. C[CH]C=CCC=CCC(8) + C[CH]C=CCC=CCC(8) nonadiene(1) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+08,'m^3/(mol*s)'), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cmethyl_Rrad) for rate rule (C_rad/H/OneDeC,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cmethyl_Rrad) for rate rule (C_rad/H/OneDeC,Cmethyl_Csrad) C9H15(8)+C9H15(8)=C9H16(1)+C9H14(276) 6.330e+14 -0.700 0.000
Estimated using template (C_sec_rad,Cmethyl_Rrad) for rate rule (C_rad/H/OneDeC,Cmethyl_Csrad)
3029. CCC=CCC(O[O])C(O)CC(108) + C[CH]C=CCC=CCC(8) C=CC=CCC=CCC(276) + CCC=CCC(OO)C(O)CC(479) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad) S(108)+C9H15(8)=C9H14(276)+S(479) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)
4172. C[CH]C=CCC=CCC(8) + CCC=CCC(O)C(CC)O[O](183) CCC=CCC(O)C(CC)OO(672) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad) C9H15(8)+S(183)=S(672)+C9H14(276) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)
5740. C[CH]C=CCC=CCC(8) + CC=CC(CC=CCC)O[O](301) CC=CC(CC=CCC)OO(883) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad) C9H15(8)+S(301)=S(883)+C9H14(276) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)
7763. C[CH]C=CCC=CCC(8) + CCC=CCC=CC(C)O[O](302) CCC=CCC=CC(C)OO(1163) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad) C9H15(8)+S(302)=S(1163)+C9H14(276) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)
16640. C[CH]C=CCC=CCC(8) + CCC=CCC([O])C(O)CC(1589) C=CC=CCC=CCC(276) + CCC=CCC(O)C(O)CC(106) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cmethyl_Csrad) C9H15(8)+S(1589)=C9H14(276)+S(106) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cmethyl_Csrad)
34064. C[CH]C=CCC=CCC(8) + CCC=CCC(O)C([O])CC(1439) C=CC=CCC=CCC(276) + CCC=CCC(O)C(O)CC(106) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cmethyl_Csrad) C9H15(8)+S(1439)=C9H14(276)+S(106) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cmethyl_Csrad)
70589. C[CH]C=CCC=CCC(8) + CCC(O)[C]=O(3215) C=CC=CCC=CCC(276) + CCC(O)C=O(2286) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,Cmethyl_Csrad) C9H15(8)+S(3215)=C9H14(276)+S(2286) 5.430e+14 0.000 0.000
Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,Cmethyl_Csrad)
76443. OH(2) + [CH2]CC=CCC=CCC(13) O(39) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Csrad) OH(2)+C9H15(13)=O(39)+C9H14(276) 4.820e+13 0.000 0.000
Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Csrad)
77411. C[CH]C=CCC=CCC(8) + [CH2]CC=CCC=CCC(13) nonadiene(1) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (C_rad/H2/Cs,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/H2/Cs,Cmethyl_Csrad) C9H15(8)+C9H15(13)=C9H16(1)+C9H14(276) 1.150e+14 -0.350 0.000
Exact match found for rate rule (C_rad/H2/Cs,Cmethyl_Csrad)
77493. CCC=CCC(O[O])C(O)CC(108) + [CH2]CC=CCC=CCC(13) C=CC=CCC=CCC(276) + CCC=CCC(OO)C(O)CC(479) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(108)+C9H15(13)=C9H14(276)+S(479) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
77796. CCC=CCC(O)C(CC)O[O](183) + [CH2]CC=CCC=CCC(13) CCC=CCC(O)C(CC)OO(672) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(183)+C9H15(13)=S(672)+C9H14(276) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
78099. [CH2]CC=CCC=CCC(13) + CC=CC(CC=CCC)O[O](301) CC=CC(CC=CCC)OO(883) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(13)+S(301)=S(883)+C9H14(276) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
78441. [CH2]CC=CCC=CCC(13) + CCC=CCC=CC(C)O[O](302) CCC=CCC=CC(C)OO(1163) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(13)+S(302)=S(1163)+C9H14(276) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
79613. [CH2]CC=CCC=CCC(13) + CCC=CCC([O])C(O)CC(1589) C=CC=CCC=CCC(276) + CCC=CCC(O)C(O)CC(106) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) C9H15(13)+S(1589)=C9H14(276)+S(106) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
81110. [CH2]CC=CCC=CCC(13) + CCC=CCC(O)C([O])CC(1439) C=CC=CCC=CCC(276) + CCC=CCC(O)C(O)CC(106) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) C9H15(13)+S(1439)=C9H14(276)+S(106) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
83324. [CH2]CC=CCC=CCC(13) + CCC(O)[C]=O(3215) C=CC=CCC=CCC(276) + CCC(O)C=O(2286) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Csrad) C9H15(13)+S(3215)=C9H14(276)+S(2286) 3.620e+14 0.000 0.000
Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Csrad)
83636. [CH2]CC=CCC=CCC(13) + [CH2]CC=CCC=CCC(13) nonadiene(1) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Csrad) C9H15(13)+C9H15(13)=C9H16(1)+C9H14(276) 2.009e+12 0.000 -0.043
Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Csrad)
78069. CCC=CCC(O)C(CC)O[O](183) + [CH2]CC=CCC=CCC(13) CCC=CCC=CCCOOC(CC)C(O)CC=CCC(10089) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H2/Cs,O_rad/NonDe)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H2/Cs,O_rad/NonDe) S(183)+C9H15(13)=S(10089) 1.000e+13 0.000 0.000
Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H2/Cs,O_rad/NonDe)
77766. CCC=CCC(O[O])C(O)CC(108) + [CH2]CC=CCC=CCC(13) CCC=CCC=CCCOOC(CC=CCC)C(O)CC(10058) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H2/Cs,O_rad/NonDe)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H2/Cs,O_rad/NonDe) S(108)+C9H15(13)=S(10058) 1.000e+13 0.000 0.000
Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H2/Cs,O_rad/NonDe)
89367. CCC=CC[CH]C(O)CC(40) + CCC=CCC=CCCOOC(CC)C(O)CC=CCC(10089) CC[CH]C(O)CC=CCC(41) + CCC=CCC=CCCOOC(CC=CCC)C(O)CC(10058) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-Os(Cs)Cs(CsCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-Os(Cs)Cs(CsCsH),CsJ-CsCsH) C9H17O(40)+S(10089)=C9H17O(41)+S(10058) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-Os(Cs)Cs(CsCsH),CsJ-CsCsH)
92050. CCC=CCC([O])C(O)CC(1589) + CCC=CCC=CCCOOC(CC)C(O)CC=CCC(10089) CCC=CCC(O)C([O])CC(1439) + CCC=CCC=CCCOOC(CC=CCC)C(O)CC(10058) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-Cs(CsHH)Os(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-Cs(CsHH)Os(Cs),OsJ-Cs) S(1589)+S(10089)=S(1439)+S(10058) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-Cs(CsHH)Os(Cs),OsJ-Cs)
71049. CCC=CCC(O)C(CC)OO(672) + CCC(O)[C]=O(3215) CC[CH]C(O)CC=CCC(41) + CCC(O)C(=O)OO(9092) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-Os(H)Cs(CsCsH),CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-Os(H)Cs(CsCsH),CJ) S(672)+S(3215)=C9H17O(41)+S(9092) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-Os(H)Cs(CsCsH),CJ)
71087. CCC(O)[C]=O(3215) + CCC=CCC(OO)C(O)CC(479) CCC=CC[CH]C(O)CC(40) + CCC(O)C(=O)OO(9092) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-Os(H)Cs(CsCsH),CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-Os(H)Cs(CsCsH),CJ) S(3215)+S(479)=C9H17O(40)+S(9092) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-Os(H)Cs(CsCsH),CJ)
72264. CC=CC(CC=CCC)OO(883) + CCC(O)[C]=O(3215) C[CH]C=CCC=CCC(8) + CCC(O)C(=O)OO(9092) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ) S(883)+S(3215)=C9H15(8)+S(9092) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)
72321. CCC=CCC=CC(C)OO(1163) + CCC(O)[C]=O(3215) C[CH]C=CCC=CCC(8) + CCC(O)C(=O)OO(9092) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ) S(1163)+S(3215)=C9H15(8)+S(9092) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)
72402. nonadiene(1) + CCC(O)C(=O)O[O](8951) C[CH]C=CCC=CCC(8) + CCC(O)C(=O)OO(9092) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(2.964e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) C9H16(1)+S(8951)=C9H15(8)+S(9092) 2.964e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
72404. [CH2]CC=CCC=CCC(13) + CCC(O)C(=O)OO(9092) nonadiene(1) + CCC(O)C(=O)O[O](8951) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.7+4.3+4.8
Arrhenius(A=(7.98473e-07,'m^3/(mol*s)'), n=3.338, Ea=(4.86181,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H3/Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,OOC) C9H15(13)+S(9092)=C9H16(1)+S(8951) 7.985e-01 3.338 1.162
Exact match found for rate rule (C/H3/Cs,OOC)
72770. OH(2) + CCC(O)C(=O)OO(9092) O(39) + CCC(O)C(=O)O[O](8951) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.4+6.7
Arrhenius(A=(0.0292058,'m^3/(mol*s)'), n=2.46667, Ea=(-3.01945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad) OH(2)+S(9092)=O(39)+S(8951) 2.921e+04 2.467 -0.722
Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)
72955. C[CH]C=CCC=CCC(8) + CCC(O)C(=O)O[O](8951) C=CC=CCC=CCC(276) + CCC(O)C(=O)OO(9092) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad) C9H15(8)+S(8951)=C9H14(276)+S(9092) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)
73780. CCC=CCC(O)C(CC)OO(672) + CCC(O)C(=O)O[O](8951) CCC=CCC(O)C(CC)O[O](183) + CCC(O)C(=O)OO(9092) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC) S(672)+S(8951)=S(183)+S(9092) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)
73859. CCC=CCC(OO)C(O)CC(479) + CCC(O)C(=O)O[O](8951) CCC=CCC(O[O])C(O)CC(108) + CCC(O)C(=O)OO(9092) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC) S(479)+S(8951)=S(108)+S(9092) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)
74584. CCC(O)[C]=O(3215) + CCC(O)C(=O)OO(9092) CCC(O)C(=O)O[O](8951) + CCC(O)C=O(2286) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+2.3+3.7+4.6
Arrhenius(A=(9.569e-10,'m^3/(mol*s)'), n=4.45, Ea=(39.7177,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) Ea raised from 39.0 to 39.7 kJ/mol to match endothermicity of reaction.""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) ! Ea raised from 39.0 to 39.7 kJ/mol to match endothermicity of reaction. S(3215)+S(9092)=S(8951)+S(2286) 9.569e-04 4.450 9.493
Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) Ea raised from 39.0 to 39.7 kJ/mol to match endothermicity of reaction.
74993. CCC=CCC(O)C([O])CC(1439) + CCC(O)C(=O)O[O](8951) CCC(O)C(=O)OO(9092) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad) S(1439)+S(8951)=S(9092)+S(4416) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)
76016. CCC=CCC(O)C([O])CC(1439) + CCC(O)C(=O)OO(9092) CCC=CCC(O)C(O)CC(106) + CCC(O)C(=O)O[O](8951) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1439)+S(9092)=S(106)+S(8951) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
76017. CCC=CCC([O])C(O)CC(1589) + CCC(O)C(=O)OO(9092) CCC=CCC(O)C(O)CC(106) + CCC(O)C(=O)O[O](8951) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1589)+S(9092)=S(106)+S(8951) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
76107. CC=CC(CC=CCC)OO(883) + CCC(O)C(=O)O[O](8951) CC=CC(CC=CCC)O[O](301) + CCC(O)C(=O)OO(9092) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(883)+S(8951)=S(301)+S(9092) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
76205. CCC=CCC=CC(C)OO(1163) + CCC(O)C(=O)O[O](8951) CCC=CCC=CC(C)O[O](302) + CCC(O)C(=O)OO(9092) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1163)+S(8951)=S(302)+S(9092) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
83441. [CH2]CC=CCC=CCC(13) + CCC(O)C(=O)O[O](8951) C=CC=CCC=CCC(276) + CCC(O)C(=O)OO(9092) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(13)+S(8951)=C9H14(276)+S(9092) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
83935. OH(2) + C=CC=CCC=CCC(276) O(39) + C=C[C]=CCC=CCC(10759) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.11,'m^3/(mol*s)'), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_sec,O_pri_rad) for rate rule (Cd/H/Cd,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (Cd_sec,O_pri_rad) for rate rule (Cd/H/Cd,O_pri_rad) OH(2)+C9H14(276)=O(39)+S(10759) 1.110e+06 2.000 1.450
Estimated using template (Cd_sec,O_pri_rad) for rate rule (Cd/H/Cd,O_pri_rad)
84562. nonadiene(1) + C=C[C]=CCC=CCC(10759) C[CH]C=CCC=CCC(8) + C=CC=CCC=CCC(276) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.8+5.0+5.8
Arrhenius(A=(0.01564,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/Cd,C_rad/H/CdCs)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/Cd,C_rad/H/CdCs) C9H16(1)+S(10759)=C9H15(8)+C9H14(276) 1.564e-02 4.340 6.400
Exact match found for rate rule (Cd/H/Cd,C_rad/H/CdCs)
84741. CCC=CCC(OO)C(O)CC(479) + C=C[C]=CCC=CCC(10759) CCC=CCC(O[O])C(O)CC(108) + C=CC=CCC=CCC(276) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/Cd) S(479)+S(10759)=S(108)+C9H14(276) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/Cd)
84932. CCC=CCC(O)C(CC)OO(672) + C=C[C]=CCC=CCC(10759) CCC=CCC(O)C(CC)O[O](183) + C=CC=CCC=CCC(276) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/Cd) S(672)+S(10759)=S(183)+C9H14(276) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/Cd)
85147. CC=CC(CC=CCC)OO(883) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + CC=CC(CC=CCC)O[O](301) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(883)+S(10759)=C9H14(276)+S(301) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
85358. CCC=CCC=CC(C)OO(1163) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + CCC=CCC=CC(C)O[O](302) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(1163)+S(10759)=C9H14(276)+S(302) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
86104. C=CC=CCC=CCC(276) + CCC=CCC([O])C(O)CC(1589) CCC=CCC(O)C(O)CC(106) + C=C[C]=CCC=CCC(10759) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.0+5.8+6.3
Arrhenius(A=(0.934729,'m^3/(mol*s)'), n=2.095, Ea=(23.1842,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC) C9H14(276)+S(1589)=S(106)+S(10759) 9.347e+05 2.095 5.541
Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)
87073. CCC=CCC(O)C([O])CC(1439) + C=CC=CCC=CCC(276) CCC=CCC(O)C(O)CC(106) + C=C[C]=CCC=CCC(10759) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.0+5.8+6.3
Arrhenius(A=(0.934729,'m^3/(mol*s)'), n=2.095, Ea=(23.1842,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC) S(1439)+C9H14(276)=S(106)+S(10759) 9.347e+05 2.095 5.541
Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)
87127. CCC=CCC(O)C([O])CC(1439) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdNd_Orad) S(1439)+S(10759)=C9H14(276)+S(4416) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdNd_Orad)
88469. CCC(O)C=O(2286) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + CCC(O)[C]=O(3215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.6+5.5+6.1
Arrhenius(A=(0.00271,'m^3/(mol*s)'), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_H,Cd_rad) for rate rule (CO/H/Cs\Cs|Cs,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (CO_H,Cd_rad) for rate rule (CO/H/Cs\Cs|Cs,Cd_rad/Cd) S(2286)+S(10759)=C9H14(276)+S(3215) 2.710e+03 2.810 5.860
Estimated using template (CO_H,Cd_rad) for rate rule (CO/H/Cs\Cs|Cs,Cd_rad/Cd)
88580. CCC(O)C(=O)OO(9092) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + CCC(O)C(=O)O[O](8951) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(9092)+S(10759)=C9H14(276)+S(8951) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
88781. [CH2]CC=CCC=CCC(13) + C=CC=CCC=CCC(276) nonadiene(1) + C=C[C]=CCC=CCC(10759) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.1+3.5+4.4
Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/Cd,C_rad/H2/Cs)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/Cd,C_rad/H2/Cs) C9H15(13)+C9H14(276)=C9H16(1)+S(10759) 1.480e-03 4.340 9.700
Exact match found for rate rule (Cd/H/Cd,C_rad/H2/Cs)
88847. [CH2]CC=CCC=CCC(13) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad) C9H15(13)+S(10759)=C9H14(276)+C9H14(276) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)
88848. C[CH]C=CCC=CCC(8) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.8+6.8
Arrhenius(A=(1.93789e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cmethyl_Csrad) C9H15(8)+S(10759)=C9H14(276)+C9H14(276) 1.938e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cmethyl_Csrad)
106094. O2(3) + C=C[C]=CCC=CCC(10759) C=CC(=CCC=CCC)O[O](14364) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (Cd_rad/Cd,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (Cd_rad/Cd,O2_birad) O2(3)+S(10759)=S(14364) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (Cd_rad/Cd,O2_birad)
21922. CC[CH]C(O)CC=CCC(41) + C=CC(CC)OO(1443) [CH2]C=CCC(10) + CCC=CCC(O)C(CC)OO(672) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(41)+S(1443)=C5H9(10)+S(672) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
22050. CCC=CC[CH]C(O)CC(40) + C=CC(CC)OO(1443) [CH2]C=CCC(10) + CCC=CCC(OO)C(O)CC(479) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(40)+S(1443)=C5H9(10)+S(479) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
24089. nonadiene(1) + C=CC(CC)O[O](657) C[CH]C=CCC=CCC(8) + C=CC(CC)OO(1443) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(2.964e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) C9H16(1)+S(657)=C9H15(8)+S(1443) 2.964e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
24091. [CH2]CC=CCC=CCC(13) + C=CC(CC)OO(1443) nonadiene(1) + C=CC(CC)O[O](657) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.7+4.3+4.8
Arrhenius(A=(7.98473e-07,'m^3/(mol*s)'), n=3.338, Ea=(4.86181,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H3/Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,OOC) C9H15(13)+S(1443)=C9H16(1)+S(657) 7.985e-01 3.338 1.162
Exact match found for rate rule (C/H3/Cs,OOC)
24468. OH(2) + C=CC(CC)OO(1443) O(39) + C=CC(CC)O[O](657) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.4+6.7
Arrhenius(A=(0.0292058,'m^3/(mol*s)'), n=2.46667, Ea=(-3.01945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad) OH(2)+S(1443)=O(39)+S(657) 2.921e+04 2.467 -0.722
Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)
24666. C[CH]C=CCC=CCC(8) + C=CC(CC)O[O](657) C=CC(CC)OO(1443) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad) C9H15(8)+S(657)=S(1443)+C9H14(276) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)
25534. CCC=CCC(O)C(CC)O[O](183) + C=CC(CC)OO(1443) CCC=CCC(O)C(CC)OO(672) + C=CC(CC)O[O](657) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(183)+S(1443)=S(672)+S(657) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
25617. CCC=CCC(O[O])C(O)CC(108) + C=CC(CC)OO(1443) C=CC(CC)O[O](657) + CCC=CCC(OO)C(O)CC(479) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(108)+S(1443)=S(657)+S(479) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
26374. C=CC(CC)OO(1443) + CCC(O)[C]=O(3215) C=CC(CC)O[O](657) + CCC(O)C=O(2286) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.2+5.0+5.6
Arrhenius(A=(9.569e-10,'m^3/(mol*s)'), n=4.45, Ea=(2.25936,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) S(1443)+S(3215)=S(657)+S(2286) 9.569e-04 4.450 0.540
Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)
36518. CCC=CCC(O)C([O])CC(1439) + C=CC(CC)O[O](657) C=CC(CC)OO(1443) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad) S(1439)+S(657)=S(1443)+S(4416) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)
62216. CCC=CCC(O)C([O])CC(1439) + C=CC(CC)OO(1443) C=CC(CC)O[O](657) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1439)+S(1443)=S(657)+S(106) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
62217. C=CC(CC)OO(1443) + CCC=CCC([O])C(O)CC(1589) C=CC(CC)O[O](657) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1443)+S(1589)=S(657)+S(106) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
65206. C[CH]C=CCC=CCC(8) + C=CC(CC)OO(1443) CC=CC(CC=CCC)OO(883) + [CH2]C=CCC(10) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) C9H15(8)+S(1443)=S(883)+C5H9(10) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
65363. CC=CC(CC=CCC)OO(883) + C=CC(CC)O[O](657) C=CC(CC)OO(1443) + CC=CC(CC=CCC)O[O](301) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(883)+S(657)=S(1443)+S(301) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
68702. C[CH]C=CCC=CCC(8) + C=CC(CC)OO(1443) [CH2]C=CCC(10) + CCC=CCC=CC(C)OO(1163) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) C9H15(8)+S(1443)=C5H9(10)+S(1163) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
68859. C=CC(CC)OO(1443) + CCC=CCC=CC(C)O[O](302) CCC=CCC=CC(C)OO(1163) + C=CC(CC)O[O](657) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1443)+S(302)=S(1163)+S(657) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
80387. [CH2]CC=CCC=CCC(13) + C=CC(CC)O[O](657) C=CC(CC)OO(1443) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(13)+S(657)=S(1443)+C9H14(276) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
86563. C=CC(CC)OO(1443) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + C=CC(CC)O[O](657) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(1443)+S(10759)=C9H14(276)+S(657) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
104574. C=CC(CC)OO(1443) + CCC(O)[C]=O(3215) [CH2]C=CCC(10) + CCC(O)C(=O)OO(9092) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ) S(1443)+S(3215)=C5H9(10)+S(9092) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)
104650. C=CC(CC)OO(1443) + CCC(O)C(=O)O[O](8951) C=CC(CC)O[O](657) + CCC(O)C(=O)OO(9092) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1443)+S(8951)=S(657)+S(9092) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
22489. CCC=CC[CH]C(O)CC(40) + C=CC(CC)OOC([CH]CC=CCC)CC(3142) [CH2]C=CCC(10) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(40)+S(3142)=C5H9(10)+S(480) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
24094. nonadiene(1) + C=CC(CC)O[O](657) C=CC(CC)OOC([CH]CC=CCC)CC(3142) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.7+5.4
Arrhenius(A=(92.4,'cm^3/(mol*s)'), n=3.09, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)""")
! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os) C9H16(1)+S(657)=S(3142) 9.240e+01 3.090 7.200
Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)
32303. CC[CH]C(O)CC=CCC(41) + C=CC(CC)OOC([CH]CC=CCC)CC(3142) [CH2]C=CCC(10) + CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(41)+S(3142)=C5H9(10)+S(673) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
129275. OH(2) + C=CC([O])CC(4452) C=CC(CC)OO(1443) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/NonDe)""")
! Template reaction: R_Recombination ! Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/NonDe) OH(2)+S(4452)=S(1443) 2.000e+13 0.000 0.000
Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/NonDe)
129405. CCC=CC[CH]C(O)CC(40) + C=CC(CC)OO(1443) CCC=CCC(O)C(O)CC(106) + C=CC([O])CC(4452) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) C9H17O(40)+S(1443)=S(106)+S(4452) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
129482. CC[CH]C(O)CC=CCC(41) + C=CC(CC)OO(1443) CCC=CCC(O)C(O)CC(106) + C=CC([O])CC(4452) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) C9H17O(41)+S(1443)=S(106)+S(4452) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
130261. CCC=CCC(OO)C(O)CC(479) + C=CC([O])CC(4452) C=CC(CC)OO(1443) + CCC=CCC([O])C(O)CC(1589) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs) S(479)+S(4452)=S(1443)+S(1589) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)
130684. CCC=CCC(O)C(CC)OO(672) + C=CC([O])CC(4452) CCC=CCC(O)C([O])CC(1439) + C=CC(CC)OO(1443) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs) S(672)+S(4452)=S(1439)+S(1443) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)
132049. C=CC(CC)OOC([CH]CC=CCC)CC(3142) CCC=CCC1OC1CC(1825) + C=CC([O])CC(4452) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.1+12.1+12.1
Arrhenius(A=(1.38e+12,'s^-1','*|/',1.2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)""")
! Template reaction: Cyclic_Ether_Formation ! Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra) S(3142)=S(1825)+S(4452) 1.380e+12 0.000 0.000
Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)
136361. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + C=CC([O])CC(4452) CCC=CCC([O])C(O)CC(1589) + C=CC(CC)OOC([CH]CC=CCC)CC(3142) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(480)+S(4452)=S(1589)+S(3142) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
138195. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + C=CC([O])CC(4452) CCC=CCC(O)C([O])CC(1439) + C=CC(CC)OOC([CH]CC=CCC)CC(3142) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(673)+S(4452)=S(1439)+S(3142) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
143964. OH(2) + C=CC([O])CC(4452) O(39) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_pri_rad,Csec_Rrad) for rate rule (O_pri_rad,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_pri_rad,Csec_Rrad) for rate rule (O_pri_rad,C/H/NdDe_Orad) OH(2)+S(4452)=O(39)+S(4939) 1.210e+13 0.000 0.000
Estimated using template (O_pri_rad,Csec_Rrad) for rate rule (O_pri_rad,C/H/NdDe_Orad)
144536. C[CH]C=CCC=CCC(8) + C=CC([O])CC(4452) nonadiene(1) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad) C9H15(8)+S(4452)=C9H16(1)+S(4939) 2.560e+13 -0.350 0.000
Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad)
144588. CCC=CCC(O[O])C(O)CC(108) + C=CC([O])CC(4452) CCC=CCC(OO)C(O)CC(479) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(108)+S(4452)=S(479)+S(4939) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
144764. CCC=CCC(O)C(CC)O[O](183) + C=CC([O])CC(4452) CCC=CCC(O)C(CC)OO(672) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(183)+S(4452)=S(672)+S(4939) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
144940. CC=CC(CC=CCC)O[O](301) + C=CC([O])CC(4452) CC=CC(CC=CCC)OO(883) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(301)+S(4452)=S(883)+S(4939) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
145143. CCC=CCC=CC(C)O[O](302) + C=CC([O])CC(4452) CCC=CCC=CC(C)OO(1163) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(302)+S(4452)=S(1163)+S(4939) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
145826. CCC=CCC([O])C(O)CC(1589) + C=CC([O])CC(4452) CCC=CCC(O)C(O)CC(106) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad) S(1589)+S(4452)=S(106)+S(4939) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)
146284. C=CC(CC)O[O](657) + C=CC([O])CC(4452) C=CC(CC)OO(1443) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(657)+S(4452)=S(1443)+S(4939) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
146707. CCC=CCC(O)C([O])CC(1439) + C=CC([O])CC(4452) CCC=CCC(O)C(O)CC(106) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad) S(1439)+S(4452)=S(106)+S(4939) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)
148002. CCC(O)[C]=O(3215) + C=CC([O])CC(4452) C=CC(=O)CC(4939) + CCC(O)C=O(2286) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H/NdDe_Orad) S(3215)+S(4452)=S(4939)+S(2286) 1.810e+14 0.000 0.000
Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H/NdDe_Orad)
148069. CCC(O)C(=O)O[O](8951) + C=CC([O])CC(4452) C=CC(=O)CC(4939) + CCC(O)C(=O)OO(9092) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(8951)+S(4452)=S(4939)+S(9092) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
148186. [CH2]CC=CCC=CCC(13) + C=CC([O])CC(4452) nonadiene(1) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.7+5.7+5.7
Arrhenius(A=(541837,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_pri_rad,Csec_Rrad) for rate rule (C_rad/H2/Cs,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_pri_rad,Csec_Rrad) for rate rule (C_rad/H2/Cs,C/H/NdDe_Orad) C9H15(13)+S(4452)=C9H16(1)+S(4939) 5.418e+11 0.000 -0.043
Estimated using template (C_pri_rad,Csec_Rrad) for rate rule (C_rad/H2/Cs,C/H/NdDe_Orad)
148906. C=CC([O])CC(4452) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad) S(4452)+S(10759)=C9H14(276)+S(4939) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)
4729. nonadiene(1) + CC=CC(CC=CCC)O[O](301) CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.7+5.4
Arrhenius(A=(92.4,'cm^3/(mol*s)'), n=3.09, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)""")
! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os) C9H16(1)+S(301)=S(884) 9.240e+01 3.090 7.200
Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)
11282. CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) + O(39) CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.9-8.1-2.9-0.2
Arrhenius(A=(0.000221269,'m^3/(mol*s)'), n=3.13, Ea=(264.994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd/monosub_Cd/monosub,H_OH) for rate rule (Cd/H/Nd_Cd/H/Nd,H_OH)""")
! Template reaction: 1,3_Insertion_ROR ! Estimated using template (Cd/monosub_Cd/monosub,H_OH) for rate rule (Cd/H/Nd_Cd/H/Nd,H_OH) S(884)+O(39)=S(480) 2.213e+02 3.130 63.335
Estimated using template (Cd/monosub_Cd/monosub,H_OH) for rate rule (Cd/H/Nd_Cd/H/Nd,H_OH)
12856. CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) + CCC=CC[CH]C(O)CC(40) C[CH]C=CCC=CCC(8) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) S(884)+C9H17O(40)=C9H15(8)+S(480) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
28089. CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) + CC[CH]C(O)CC=CCC(41) C[CH]C=CCC=CCC(8) + CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) S(884)+C9H17O(41)=C9H15(8)+S(673) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
133334. C[CH]C=CCC=CCC(8) + C=CC(CC)OOC([CH]CC=CCC)CC(3142) CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) + [CH2]C=CCC(10) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) C9H15(8)+S(3142)=S(884)+C5H9(10) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
15737. O(39) + CC=CC([O])CC=CCC(2322) CCC=CCC([O])C(O)CC(1589) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.9-8.1-2.9-0.2
Arrhenius(A=(0.000221269,'m^3/(mol*s)'), n=3.13, Ea=(264.994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd/monosub_Cd/monosub,H_OH) for rate rule (Cd/H/Nd_Cd/H/Nd,H_OH)""")
! Template reaction: 1,3_Insertion_ROR ! Estimated using template (Cd/monosub_Cd/monosub,H_OH) for rate rule (Cd/H/Nd_Cd/H/Nd,H_OH) O(39)+S(2322)=S(1589) 2.213e+02 3.130 63.335
Estimated using template (Cd/monosub_Cd/monosub,H_OH) for rate rule (Cd/H/Nd_Cd/H/Nd,H_OH)
63165. OH(2) + CC=CC([O])CC=CCC(2322) CC=CC(CC=CCC)OO(883) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/NonDe)""")
! Template reaction: R_Recombination ! Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/NonDe) OH(2)+S(2322)=S(883) 2.000e+13 0.000 0.000
Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/NonDe)
63420. CC=CC(CC=CCC)OO(883) + CCC=CC[CH]C(O)CC(40) CCC=CCC(O)C(O)CC(106) + CC=CC([O])CC=CCC(2322) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) S(883)+C9H17O(40)=S(106)+S(2322) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
63561. CC=CC(CC=CCC)OO(883) + CC[CH]C(O)CC=CCC(41) CCC=CCC(O)C(O)CC(106) + CC=CC([O])CC=CCC(2322) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) S(883)+C9H17O(41)=S(106)+S(2322) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
64997. CCC=CCC(OO)C(O)CC(479) + CC=CC([O])CC=CCC(2322) CC=CC(CC=CCC)OO(883) + CCC=CCC([O])C(O)CC(1589) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs) S(479)+S(2322)=S(883)+S(1589) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)
65772. CCC=CCC(O)C(CC)OO(672) + CC=CC([O])CC=CCC(2322) CC=CC(CC=CCC)OO(883) + CCC=CCC(O)C([O])CC(1439) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs) S(672)+S(2322)=S(883)+S(1439) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)
147896. CC=CC(CC=CCC)OO(883) + C=CC([O])CC(4452) C=CC(CC)OO(1443) + CC=CC([O])CC=CCC(2322) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs) S(883)+S(4452)=S(1443)+S(2322) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)
153710. CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) CCC=CCC1OC1CC(1825) + CC=CC([O])CC=CCC(2322) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.1+12.1+12.1
Arrhenius(A=(1.38e+12,'s^-1','*|/',1.2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)""")
! Template reaction: Cyclic_Ether_Formation ! Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra) S(884)=S(1825)+S(2322) 1.380e+12 0.000 0.000
Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)
159620. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + CC=CC([O])CC=CCC(2322) CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) + CCC=CCC([O])C(O)CC(1589) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(480)+S(2322)=S(884)+S(1589) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
162130. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CC=CC([O])CC=CCC(2322) CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) + CCC=CCC(O)C([O])CC(1439) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(673)+S(2322)=S(884)+S(1439) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
170560. CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) + C=CC([O])CC(4452) CC=CC([O])CC=CCC(2322) + C=CC(CC)OOC([CH]CC=CCC)CC(3142) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(884)+S(4452)=S(2322)+S(3142) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
22962. O(39) + CC=CC=O(3218) CCC(O)C=O(2286) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.5-7.8-2.7-0.0
Arrhenius(A=(0.000408,'m^3/(mol*s)'), n=3.11, Ea=(263.718,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/Nd_Cd/H/De,H_OH)""")
! Template reaction: 1,3_Insertion_ROR ! Exact match found for rate rule (Cd/H/Nd_Cd/H/De,H_OH) O(39)+S(3218)=S(2286) 4.080e+02 3.110 63.030
Exact match found for rate rule (Cd/H/Nd_Cd/H/De,H_OH)
171270. [CH2]C=CCC(10) + CC=CC=O(3218) CC=CC([O])CC=CCC(2322) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+1.7+2.8+3.3
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(63.6339,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (CO_O,CsJ) for rate rule (CO/H/De_O,CsJ-CdHH) Ea raised from 58.7 to 63.6 kJ/mol to match endothermicity of reaction.""")
! Template reaction: R_Addition_MultipleBond ! Estimated using template (CO_O,CsJ) for rate rule (CO/H/De_O,CsJ-CdHH) ! Ea raised from 58.7 to 63.6 kJ/mol to match endothermicity of reaction. C5H9(10)+S(3218)=S(2322) 1.000e+11 0.000 15.209
Estimated using template (CO_O,CsJ) for rate rule (CO/H/De_O,CsJ-CdHH) Ea raised from 58.7 to 63.6 kJ/mol to match endothermicity of reaction.
182699. OH(2) + CC=CC=O(3218) O(39) + CC=[C]C=O(22744) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.11,'m^3/(mol*s)'), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_sec,O_pri_rad) for rate rule (Cd/H/CO,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (Cd_sec,O_pri_rad) for rate rule (Cd/H/CO,O_pri_rad) OH(2)+S(3218)=O(39)+S(22744) 1.110e+06 2.000 1.450
Estimated using template (Cd_sec,O_pri_rad) for rate rule (Cd/H/CO,O_pri_rad)
183053. nonadiene(1) + CC=[C]C=O(22744) C[CH]C=CCC=CCC(8) + CC=CC=O(3218) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.4+4.7+5.6
Arrhenius(A=(1.22549e-08,'m^3/(mol*s)'), n=4.34, Ea=(32.9141,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C/H2/OneDe,Cd_rad/OneDe) for rate rule (C/H2/CdCs,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (C/H2/OneDe,Cd_rad/OneDe) for rate rule (C/H2/CdCs,Cd_rad/CO) C9H16(1)+S(22744)=C9H15(8)+S(3218) 1.225e-02 4.340 7.867
Estimated using template (C/H2/OneDe,Cd_rad/OneDe) for rate rule (C/H2/CdCs,Cd_rad/CO)
183159. CCC=CCC(OO)C(O)CC(479) + CC=[C]C=O(22744) CCC=CCC(O[O])C(O)CC(108) + CC=CC=O(3218) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/CO) S(479)+S(22744)=S(108)+S(3218) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/CO)
183270. CCC=CCC(O)C(CC)OO(672) + CC=[C]C=O(22744) CCC=CCC(O)C(CC)O[O](183) + CC=CC=O(3218) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/CO) S(672)+S(22744)=S(183)+S(3218) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/CO)
183389. CC=CC(CC=CCC)OO(883) + CC=[C]C=O(22744) CC=CC(CC=CCC)O[O](301) + CC=CC=O(3218) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO) S(883)+S(22744)=S(301)+S(3218) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)
183508. CCC=CCC=CC(C)OO(1163) + CC=[C]C=O(22744) CCC=CCC=CC(C)O[O](302) + CC=CC=O(3218) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO) S(1163)+S(22744)=S(302)+S(3218) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)
183951. CCC=CCC([O])C(O)CC(1589) + CC=CC=O(3218) CCC=CCC(O)C(O)CC(106) + CC=[C]C=O(22744) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.8+6.3
Arrhenius(A=(0.934729,'m^3/(mol*s)'), n=2.095, Ea=(22.3544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/CO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/CO,O_rad/NonDeC) S(1589)+S(3218)=S(106)+S(22744) 9.347e+05 2.095 5.343
Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/CO,O_rad/NonDeC)
184208. C=CC(CC)OO(1443) + CC=[C]C=O(22744) C=CC(CC)O[O](657) + CC=CC=O(3218) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO) S(1443)+S(22744)=S(657)+S(3218) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)
184511. CCC=CCC(O)C([O])CC(1439) + CC=CC=O(3218) CCC=CCC(O)C(O)CC(106) + CC=[C]C=O(22744) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.8+6.3
Arrhenius(A=(0.934729,'m^3/(mol*s)'), n=2.095, Ea=(22.3544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/CO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/CO,O_rad/NonDeC) S(1439)+S(3218)=S(106)+S(22744) 9.347e+05 2.095 5.343
Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/CO,O_rad/NonDeC)
184533. CCC=CCC(O)C([O])CC(1439) + CC=[C]C=O(22744) CC=CC=O(3218) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdNd_Orad) S(1439)+S(22744)=S(3218)+S(4416) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdNd_Orad)
185330. CCC(O)C=O(2286) + CC=[C]C=O(22744) CCC(O)[C]=O(3215) + CC=CC=O(3218) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.6+5.5+6.1
Arrhenius(A=(0.00271,'m^3/(mol*s)'), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_H,Cd_rad) for rate rule (CO/H/Cs\Cs|Cs,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (CO_H,Cd_rad) for rate rule (CO/H/Cs\Cs|Cs,Cd_rad/CO) S(2286)+S(22744)=S(3215)+S(3218) 2.710e+03 2.810 5.860
Estimated using template (CO_H,Cd_rad) for rate rule (CO/H/Cs\Cs|Cs,Cd_rad/CO)
185390. CCC(O)C(=O)OO(9092) + CC=[C]C=O(22744) CC=CC=O(3218) + CCC(O)C(=O)O[O](8951) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO) S(9092)+S(22744)=S(3218)+S(8951) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)
185501. [CH2]CC=CCC=CCC(13) + CC=CC=O(3218) nonadiene(1) + CC=[C]C=O(22744) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+1.4+3.3+4.4
Arrhenius(A=(4.57665e-09,'m^3/(mol*s)'), n=4.34, Ea=(62.0017,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_sec,C_pri_rad) for rate rule (Cd/H/CO,C_rad/H2/Cs)""")
! Template reaction: H_Abstraction ! Estimated using template (Cd_sec,C_pri_rad) for rate rule (Cd/H/CO,C_rad/H2/Cs) C9H15(13)+S(3218)=C9H16(1)+S(22744) 4.577e-03 4.340 14.819
Estimated using template (Cd_sec,C_pri_rad) for rate rule (Cd/H/CO,C_rad/H2/Cs)
185530. [CH2]CC=CCC=CCC(13) + CC=[C]C=O(22744) C=CC=CCC=CCC(276) + CC=CC=O(3218) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad) C9H15(13)+S(22744)=C9H14(276)+S(3218) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)
185532. C[CH]C=CCC=CCC(8) + CC=[C]C=O(22744) C=CC=CCC=CCC(276) + CC=CC=O(3218) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.8+6.8
Arrhenius(A=(1.93789e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cmethyl_Csrad) C9H15(8)+S(22744)=C9H14(276)+S(3218) 1.938e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cmethyl_Csrad)
186035. CC=CC=O(3218) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + CC=[C]C=O(22744) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+2.0+3.7+4.7
Arrhenius(A=(5.63443e-09,'m^3/(mol*s)'), n=4.34, Ea=(52.5789,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd/H/OneDe,Cd_rad/OneDe) for rate rule (Cd/H/CO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (Cd/H/OneDe,Cd_rad/OneDe) for rate rule (Cd/H/CO,Cd_rad/Cd) S(3218)+S(10759)=C9H14(276)+S(22744) 5.634e-03 4.340 12.567
Estimated using template (Cd/H/OneDe,Cd_rad/OneDe) for rate rule (Cd/H/CO,Cd_rad/Cd)
186478. C=CC([O])CC(4452) + CC=[C]C=O(22744) CC=CC=O(3218) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad) S(4452)+S(22744)=S(3218)+S(4939) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)
187010. O2(3) + CC=[C]C=O(22744) CC=C(C=O)O[O](23456) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (Cd_rad/OneDe,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (Cd_rad/OneDe,O2_birad) O2(3)+S(22744)=S(23456) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (Cd_rad/OneDe,O2_birad)
24095. nonadiene(1) + C=CC(CC)O[O](657) C=CC(CC)OOC([CH]CC)CC=CCC(3405) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.7+5.4
Arrhenius(A=(92.4,'cm^3/(mol*s)'), n=3.09, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)""")
! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os) C9H16(1)+S(657)=S(3405) 9.240e+01 3.090 7.200
Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)
45684. CCC=CC[CH]C(O)CC(40) + C=CC(CC)OOC([CH]CC)CC=CCC(3405) [CH2]C=CCC(10) + CC[CH]C(CC=CCC)OOC(CC=CCC)C(O)CC(481) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(40)+S(3405)=C5H9(10)+S(481) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
57162. CC[CH]C(O)CC=CCC(41) + C=CC(CC)OOC([CH]CC)CC=CCC(3405) [CH2]C=CCC(10) + CC[CH]C(CC=CCC)OOC(CC)C(O)CC=CCC(674) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(41)+S(3405)=C5H9(10)+S(674) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
146068. C=CC(CC)OOC([CH]CC)CC=CCC(3405) CCC=CCC1OC1CC(1825) + C=CC([O])CC(4452) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.1+12.1+12.1
Arrhenius(A=(1.38e+12,'s^-1','*|/',1.2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)""")
! Template reaction: Cyclic_Ether_Formation ! Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra) S(3405)=S(1825)+S(4452) 1.380e+12 0.000 0.000
Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)
147278. CC[CH]C(CC=CCC)OOC(CC=CCC)C(O)CC(481) + C=CC([O])CC(4452) CCC=CCC([O])C(O)CC(1589) + C=CC(CC)OOC([CH]CC)CC=CCC(3405) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(481)+S(4452)=S(1589)+S(3405) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
147701. CC[CH]C(CC=CCC)OOC(CC)C(O)CC=CCC(674) + C=CC([O])CC(4452) CCC=CCC(O)C([O])CC(1439) + C=CC(CC)OOC([CH]CC)CC=CCC(3405) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(674)+S(4452)=S(1439)+S(3405) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
45. nonadiene(1) + OH(2) O(39) + CC[C]=CCC=CCC(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.0+6.5+6.8
Arrhenius(A=(2.22e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,O_pri_rad)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,O_pri_rad) C9H16(1)+OH(2)=O(39)+C9H15(14) 2.220e+06 2.000 1.450
Exact match found for rate rule (Cd/H/NonDeC,O_pri_rad)
913. CC[C]=CCC=CCC(14) C[CH]C=CCC=CCC(8) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+4.7+7.6+9.1
Arrhenius(A=(2.896e+10,'s^-1'), n=0.82, Ea=(156.9,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (R2H,Cd_rad_out_double,Cs_H_out_1H) for rate rule (R2H_S,Cd_rad_out_double,Cs_H_out_H/NonDeC)""")
! Template reaction: intra_H_migration ! Estimated using template (R2H,Cd_rad_out_double,Cs_H_out_1H) for rate rule (R2H_S,Cd_rad_out_double,Cs_H_out_H/NonDeC) C9H15(14)=C9H15(8) 2.896e+10 0.820 37.500
Estimated using template (R2H,Cd_rad_out_double,Cs_H_out_1H) for rate rule (R2H_S,Cd_rad_out_double,Cs_H_out_H/NonDeC)
1015. nonadiene(1) + CC[C]=CCC=CCC(14) nonadiene(1) + C[CH]C=CCC=CCC(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.6+6.2+6.7
Arrhenius(A=(0.01564,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,C_rad/H/CdCs)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,C_rad/H/CdCs) C9H16(1)+C9H15(14)=C9H16(1)+C9H15(8) 1.564e-02 4.340 -1.600
Exact match found for rate rule (Cd/H/NonDeC,C_rad/H/CdCs)
2205. CC[C]=CCC=CCC(14) + CCC=CCC(OO)C(O)CC(479) nonadiene(1) + CCC=CCC(O[O])C(O)CC(108) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,Cd_rad/NonDeC) for rate rule (ROOH_sec,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,Cd_rad/NonDeC) for rate rule (ROOH_sec,Cd_rad/NonDeC) C9H15(14)+S(479)=C9H16(1)+S(108) 4.375e-01 3.590 -4.030
Estimated using template (O/H/NonDeO,Cd_rad/NonDeC) for rate rule (ROOH_sec,Cd_rad/NonDeC)
3348. CC[C]=CCC=CCC(14) + CCC=CCC(O)C(CC)OO(672) nonadiene(1) + CCC=CCC(O)C(CC)O[O](183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,Cd_rad/NonDeC) for rate rule (ROOH_sec,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,Cd_rad/NonDeC) for rate rule (ROOH_sec,Cd_rad/NonDeC) C9H15(14)+S(672)=C9H16(1)+S(183) 4.375e-01 3.590 -4.030
Estimated using template (O/H/NonDeO,Cd_rad/NonDeC) for rate rule (ROOH_sec,Cd_rad/NonDeC)
4727. CC=CC(CC=CCC)OO(883) + CC[C]=CCC=CCC(14) nonadiene(1) + CC=CC(CC=CCC)O[O](301) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) S(883)+C9H15(14)=C9H16(1)+S(301) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
6749. CC[C]=CCC=CCC(14) + CCC=CCC=CC(C)OO(1163) nonadiene(1) + CCC=CCC=CC(C)O[O](302) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(14)+S(1163)=C9H16(1)+S(302) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
15813. CC[C]=CCC=CCC(14) + CCC=CCC(O)C(O)CC(106) nonadiene(1) + CCC=CCC([O])C(O)CC(1589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC) C9H15(14)+S(106)=C9H16(1)+S(1589) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)
24092. CC[C]=CCC=CCC(14) + C=CC(CC)OO(1443) nonadiene(1) + C=CC(CC)O[O](657) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(14)+S(1443)=C9H16(1)+S(657) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
33237. CC[C]=CCC=CCC(14) + CCC=CCC(O)C(O)CC(106) nonadiene(1) + CCC=CCC(O)C([O])CC(1439) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC) C9H15(14)+S(106)=C9H16(1)+S(1439) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)
37300. CC[C]=CCC=CCC(14) + CCC=CCC(O)C([O])CC(1439) nonadiene(1) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdNd_Orad) C9H15(14)+S(1439)=C9H16(1)+S(4416) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdNd_Orad)
70285. CC[C]=CCC=CCC(14) + CCC(O)C=O(2286) nonadiene(1) + CCC(O)[C]=O(3215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.6+5.5+6.1
Arrhenius(A=(0.00271,'m^3/(mol*s)'), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_H,Cd_rad) for rate rule (CO/H/Cs\Cs|Cs,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (CO_H,Cd_rad) for rate rule (CO/H/Cs\Cs|Cs,Cd_rad/NonDeC) C9H15(14)+S(2286)=C9H16(1)+S(3215) 2.710e+03 2.810 5.860
Estimated using template (CO_H,Cd_rad) for rate rule (CO/H/Cs\Cs|Cs,Cd_rad/NonDeC)
72405. CC[C]=CCC=CCC(14) + CCC(O)C(=O)OO(9092) nonadiene(1) + CCC(O)C(=O)O[O](8951) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(14)+S(9092)=C9H16(1)+S(8951) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
76359. CC[C]=CCC=CCC(14) [CH2]CC=CCC=CCC(13) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+5.5+8.3+9.8
Arrhenius(A=(4.608e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (R3H_SS,C_rad_out_2H,Cd_H_out_doubleC)""")
! Template reaction: intra_H_migration ! Exact match found for rate rule (R3H_SS,C_rad_out_2H,Cd_H_out_doubleC) C9H15(14)=C9H15(13) 4.608e+09 1.240 36.300
Exact match found for rate rule (R3H_SS,C_rad_out_2H,Cd_H_out_doubleC)
76435. nonadiene(1) + [CH2]CC=CCC=CCC(13) nonadiene(1) + CC[C]=CCC=CCC(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.3+3.8+4.7
Arrhenius(A=(0.00256,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,C_rad/H2/Cs)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,C_rad/H2/Cs) C9H16(1)+C9H15(13)=C9H16(1)+C9H15(14) 2.560e-03 4.340 9.700
Exact match found for rate rule (Cd/H/NonDeC,C_rad/H2/Cs)
83893. [CH2]CC=CCC=CCC(13) + CC[C]=CCC=CCC(14) nonadiene(1) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad) C9H15(13)+C9H15(14)=C9H16(1)+C9H14(276) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)
83896. C[CH]C=CCC=CCC(8) + CC[C]=CCC=CCC(14) nonadiene(1) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.8+6.8
Arrhenius(A=(1.93789e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,Cmethyl_Csrad) C9H15(8)+C9H15(14)=C9H16(1)+C9H14(276) 1.938e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,Cmethyl_Csrad)
105983. CC[C]=CCC=CCC(14) + C=CC=CCC=CCC(276) nonadiene(1) + C=C[C]=CCC=CCC(10759) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.6
Arrhenius(A=(0.00642,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,Cd_rad/Cd) C9H15(14)+C9H14(276)=C9H16(1)+S(10759) 6.420e-03 4.340 4.500
Exact match found for rate rule (Cd/H/NonDeC,Cd_rad/Cd)
149793. CC[C]=CCC=CCC(14) + C=CC([O])CC(4452) nonadiene(1) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad) C9H15(14)+S(4452)=C9H16(1)+S(4939) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad)
186933. CC[C]=CCC=CCC(14) + CC=CC=O(3218) nonadiene(1) + CC=[C]C=O(22744) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.7+5.4
Arrhenius(A=(5.78146e-09,'m^3/(mol*s)'), n=4.34, Ea=(25.5398,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_sec,Cd_sec_rad) for rate rule (Cd/H/CO,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (Cd_sec,Cd_sec_rad) for rate rule (Cd/H/CO,Cd_rad/NonDeC) C9H15(14)+S(3218)=C9H16(1)+S(22744) 5.781e-03 4.340 6.104
Estimated using template (Cd_sec,Cd_sec_rad) for rate rule (Cd/H/CO,Cd_rad/NonDeC)
43. nonadiene(1) + OH(2) O(39) + CCC=C[CH]C=CCC(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.9+7.1
Arrhenius(A=(5.09711,'m^3/(mol*s)'), n=1.9125, Ea=(-2.12966,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_pri_rad) for rate rule (C/H2/CdCd,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_pri_rad) for rate rule (C/H2/CdCd,O_pri_rad) C9H16(1)+OH(2)=O(39)+C9H15(12) 5.097e+06 1.913 -0.509
Estimated using template (C_sec,O_pri_rad) for rate rule (C/H2/CdCd,O_pri_rad)
915. C[CH]C=CCC=CCC(8) CCC=C[CH]C=CCC(12) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.2-1.9+2.6+4.9
Arrhenius(A=(1.66853e+08,'s^-1'), n=0.975, Ea=(249.492,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (R4H,C_rad_out_1H,Cs_H_out_1H) for rate rule (R4H_SDS,C_rad_out_H/NonDeC,Cs_H_out_H/Cd)""")
! Template reaction: intra_H_migration ! Estimated using template (R4H,C_rad_out_1H,Cs_H_out_1H) for rate rule (R4H_SDS,C_rad_out_H/NonDeC,Cs_H_out_H/Cd) C9H15(8)=C9H15(12) 1.669e+08 0.975 59.630
Estimated using template (R4H,C_rad_out_1H,Cs_H_out_1H) for rate rule (R4H_SDS,C_rad_out_H/NonDeC,Cs_H_out_H/Cd)
1013. nonadiene(1) + C[CH]C=CCC=CCC(8) nonadiene(1) + CCC=C[CH]C=CCC(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+2.9+4.2+4.9
Arrhenius(A=(0.001962,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (C/H2/CdCd,C_rad/H/CdCs)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCd,C_rad/H/CdCs) C9H16(1)+C9H15(8)=C9H16(1)+C9H15(12) 1.962e-03 4.340 6.300
Exact match found for rate rule (C/H2/CdCd,C_rad/H/CdCs)
2203. nonadiene(1) + CCC=CCC(O[O])C(O)CC(108) CCC=C[CH]C=CCC(12) + CCC=CCC(OO)C(O)CC(479) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC) C9H16(1)+S(108)=C9H15(12)+S(479) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)
3346. nonadiene(1) + CCC=CCC(O)C(CC)O[O](183) CCC=C[CH]C=CCC(12) + CCC=CCC(O)C(CC)OO(672) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC) C9H16(1)+S(183)=C9H15(12)+S(672) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)
4725. nonadiene(1) + CC=CC(CC=CCC)O[O](301) CC=CC(CC=CCC)OO(883) + CCC=C[CH]C=CCC(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC) C9H16(1)+S(301)=S(883)+C9H15(12) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)
6747. nonadiene(1) + CCC=CCC=CC(C)O[O](302) CCC=C[CH]C=CCC(12) + CCC=CCC=CC(C)OO(1163) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC) C9H16(1)+S(302)=C9H15(12)+S(1163) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)
15811. nonadiene(1) + CCC=CCC([O])C(O)CC(1589) CCC=C[CH]C=CCC(12) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,O_rad/NonDeC) C9H16(1)+S(1589)=C9H15(12)+S(106) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,O_rad/NonDeC)
24090. nonadiene(1) + C=CC(CC)O[O](657) CCC=C[CH]C=CCC(12) + C=CC(CC)OO(1443) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC) C9H16(1)+S(657)=C9H15(12)+S(1443) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)
33235. nonadiene(1) + CCC=CCC(O)C([O])CC(1439) CCC=C[CH]C=CCC(12) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,O_rad/NonDeC) C9H16(1)+S(1439)=C9H15(12)+S(106) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,O_rad/NonDeC)
37298. CCC=C[CH]C=CCC(12) + CCC=CCC(O)C([O])CC(1439) nonadiene(1) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/TwoDe,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/TwoDe,C/H/NdNd_Orad) C9H15(12)+S(1439)=C9H16(1)+S(4416) 2.560e+13 -0.350 0.000
Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/TwoDe,C/H/NdNd_Orad)
70283. nonadiene(1) + CCC(O)[C]=O(3215) CCC=C[CH]C=CCC(12) + CCC(O)C=O(2286) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.2+4.7+5.6
Arrhenius(A=(0.0122254,'m^3/(mol*s)'), n=2.765, Ea=(61.6512,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,CO_sec_rad) for rate rule (C/H2/CdCd,CO_rad/NonDe)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,CO_sec_rad) for rate rule (C/H2/CdCd,CO_rad/NonDe) C9H16(1)+S(3215)=C9H15(12)+S(2286) 1.223e+04 2.765 14.735
Estimated using template (C_sec,CO_sec_rad) for rate rule (C/H2/CdCd,CO_rad/NonDe)
72403. nonadiene(1) + CCC(O)C(=O)O[O](8951) CCC=C[CH]C=CCC(12) + CCC(O)C(=O)OO(9092) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC) C9H16(1)+S(8951)=C9H15(12)+S(9092) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)
76361. [CH2]CC=CCC=CCC(13) CCC=C[CH]C=CCC(12) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+8.1+9.3+9.9
Arrhenius(A=(1.062e+06,'s^-1'), n=1.58, Ea=(50.5009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (R5Hall,C_rad_out_single,Cs_H_out) for rate rule (R5H_SSMS,C_rad_out_2H,Cs_H_out_H/Cd)""")
! Template reaction: intra_H_migration ! Estimated using template (R5Hall,C_rad_out_single,Cs_H_out) for rate rule (R5H_SSMS,C_rad_out_2H,Cs_H_out_H/Cd) C9H15(13)=C9H15(12) 1.062e+06 1.580 12.070
Estimated using template (R5Hall,C_rad_out_single,Cs_H_out) for rate rule (R5H_SSMS,C_rad_out_2H,Cs_H_out_H/Cd)
76434. nonadiene(1) + [CH2]CC=CCC=CCC(13) nonadiene(1) + CCC=C[CH]C=CCC(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.2+5.0+5.6
Arrhenius(A=(0.00244,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (C/H2/CdCd,C_rad/H2/Cs)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCd,C_rad/H2/Cs) C9H16(1)+C9H15(13)=C9H16(1)+C9H15(12) 2.440e-03 4.340 1.000
Exact match found for rate rule (C/H2/CdCd,C_rad/H2/Cs)
83892. CCC=C[CH]C=CCC(12) + [CH2]CC=CCC=CCC(13) nonadiene(1) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Csrad) C9H15(12)+C9H15(13)=C9H16(1)+C9H14(276) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Csrad)
83895. C[CH]C=CCC=CCC(8) + CCC=C[CH]C=CCC(12) nonadiene(1) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+08,'m^3/(mol*s)'), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cmethyl_Rrad) for rate rule (C_rad/H/TwoDe,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cmethyl_Rrad) for rate rule (C_rad/H/TwoDe,Cmethyl_Csrad) C9H15(8)+C9H15(12)=C9H16(1)+C9H14(276) 6.330e+14 -0.700 0.000
Estimated using template (C_sec_rad,Cmethyl_Rrad) for rate rule (C_rad/H/TwoDe,Cmethyl_Csrad)
105982. nonadiene(1) + C=C[C]=CCC=CCC(10759) CCC=C[CH]C=CCC(12) + C=CC=CCC=CCC(276) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.0+5.1+5.8
Arrhenius(A=(0.01054,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (C/H2/CdCd,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCd,Cd_rad/Cd) C9H16(1)+S(10759)=C9H15(12)+C9H14(276) 1.054e-02 4.340 4.800
Exact match found for rate rule (C/H2/CdCd,Cd_rad/Cd)
149792. CCC=C[CH]C=CCC(12) + C=CC([O])CC(4452) nonadiene(1) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/TwoDe,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/TwoDe,C/H/NdDe_Orad) C9H15(12)+S(4452)=C9H16(1)+S(4939) 2.560e+13 -0.350 0.000
Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/TwoDe,C/H/NdDe_Orad)
186932. nonadiene(1) + CC=[C]C=O(22744) CCC=C[CH]C=CCC(12) + CC=CC=O(3218) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.7+4.9+5.7
Arrhenius(A=(1.26347e-08,'m^3/(mol*s)'), n=4.34, Ea=(27.2657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C/H2/TwoDe,Cd_rad/OneDe) for rate rule (C/H2/CdCd,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (C/H2/TwoDe,Cd_rad/OneDe) for rate rule (C/H2/CdCd,Cd_rad/CO) C9H16(1)+S(22744)=C9H15(12)+S(3218) 1.263e-02 4.340 6.517
Estimated using template (C/H2/TwoDe,Cd_rad/OneDe) for rate rule (C/H2/CdCd,Cd_rad/CO)
219639. CC[C]=CCC=CCC(14) CCC=C[CH]C=CCC(12) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+5.6+8.1+9.4
Arrhenius(A=(4.41008e+10,'s^-1'), n=0.725, Ea=(137.863,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (R3Hall,Cd_rad_out_single,Cs_H_out) for rate rule (R3H_DS,Cd_rad_out_singleNd,Cs_H_out_H/Cd)""")
! Template reaction: intra_H_migration ! Estimated using template (R3Hall,Cd_rad_out_single,Cs_H_out) for rate rule (R3H_DS,Cd_rad_out_singleNd,Cs_H_out_H/Cd) C9H15(14)=C9H15(12) 4.410e+10 0.725 32.950
Estimated using template (R3Hall,Cd_rad_out_single,Cs_H_out) for rate rule (R3H_DS,Cd_rad_out_singleNd,Cs_H_out_H/Cd)
219692. nonadiene(1) + CC[C]=CCC=CCC(14) nonadiene(1) + CCC=C[CH]C=CCC(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.0+6.4+6.8
Arrhenius(A=(0.01058,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (C/H2/CdCd,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCd,Cd_rad/NonDeC) C9H16(1)+C9H15(14)=C9H16(1)+C9H15(12) 1.058e-02 4.340 -4.200
Exact match found for rate rule (C/H2/CdCd,Cd_rad/NonDeC)
3271. O(39) + CCC=CC=CC(CC)O[O](655) CCC=CCC(O)C(CC)O[O](183) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.2-8.4-3.2-0.5
Arrhenius(A=(0.00012,'m^3/(mol*s)'), n=3.15, Ea=(266.27,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH)""")
! Template reaction: 1,3_Insertion_ROR ! Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH) O(39)+S(655)=S(183) 1.200e+02 3.150 63.640
Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH)
228707. O2(3) + CCC=C[CH]C=CCC(12) CCC=CC=CC(CC)O[O](655) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCs,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCs,O2_birad) O2(3)+C9H15(12)=S(655) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCs,O2_birad)
228704. O2(3) + CCC=C[CH]C=CCC(12) CCC=CC(C=CCC)O[O](27694) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCd,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCd,O2_birad) O2(3)+C9H15(12)=S(27694) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCd,O2_birad)
228660. OH(2) + CCC=C[CH]C=CCC(12) O(39) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.206e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (O_pri_rad,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Exact match found for rate rule (O_pri_rad,Cdpri_Csrad) OH(2)+C9H15(12)=O(39)+S(27658) 1.206e+13 0.000 0.000
Exact match found for rate rule (O_pri_rad,Cdpri_Csrad)
229367. C[CH]C=CCC=CCC(8) + CCC=C[CH]C=CCC(12) nonadiene(1) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+5.9+5.9+5.8
Arrhenius(A=(9.16e+06,'m^3/(mol*s)'), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cdpri_Rrad) for rate rule (C_rad/H/OneDeC,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cdpri_Rrad) for rate rule (C_rad/H/OneDeC,Cdpri_Csrad) C9H15(8)+C9H15(12)=C9H16(1)+S(27658) 9.160e+12 -0.350 -0.130
Estimated using template (C_sec_rad,Cdpri_Rrad) for rate rule (C_rad/H/OneDeC,Cdpri_Csrad)
229513. CCC=CCC(O[O])C(O)CC(108) + CCC=C[CH]C=CCC(12) CCC=CCC(OO)C(O)CC(479) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad) S(108)+C9H15(12)=S(479)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)
229767. CCC=CCC(O)C(CC)O[O](183) + CCC=C[CH]C=CCC(12) CCC=CCC(O)C(CC)OO(672) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad) S(183)+C9H15(12)=S(672)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)
230021. CCC=C[CH]C=CCC(12) + CC=CC(CC=CCC)O[O](301) CC=CC(CC=CCC)OO(883) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad) C9H15(12)+S(301)=S(883)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)
230301. CCC=C[CH]C=CCC(12) + CCC=CCC=CC(C)O[O](302) CCC=CCC=CC(C)OO(1163) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad) C9H15(12)+S(302)=S(1163)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)
231294. CCC=C[CH]C=CCC(12) + CCC=CCC([O])C(O)CC(1589) CCC=CCC(O)C(O)CC(106) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cdpri_Csrad) C9H15(12)+S(1589)=S(106)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cdpri_Csrad)
231926. CCC=C[CH]C=CCC(12) + C=CC(CC)O[O](657) C=CC(CC)OO(1443) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad) C9H15(12)+S(657)=S(1443)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)
232536. CCC=C[CH]C=CCC(12) + CCC=CCC(O)C([O])CC(1439) CCC=CCC(O)C(O)CC(106) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cdpri_Csrad) C9H15(12)+S(1439)=S(106)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cdpri_Csrad)
234398. CCC=C[CH]C=CCC(12) + CCC(O)[C]=O(3215) CCC(O)C=O(2286) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,Cdpri_Csrad) C9H15(12)+S(3215)=S(2286)+S(27658) 3.620e+14 0.000 0.000
Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,Cdpri_Csrad)
234497. CCC=C[CH]C=CCC(12) + CCC(O)C(=O)O[O](8951) CCC(O)C(=O)OO(9092) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad) C9H15(12)+S(8951)=S(9092)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)
234651. CCC=C[CH]C=CCC(12) + [CH2]CC=CCC=CCC(13) nonadiene(1) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.928e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (C_rad/H2/Cs,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/H2/Cs,Cdpri_Csrad) C9H15(12)+C9H15(13)=C9H16(1)+S(27658) 1.928e+12 0.000 -0.130
Exact match found for rate rule (C_rad/H2/Cs,Cdpri_Csrad)
235656. CCC=C[CH]C=CCC(12) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cdpri_Csrad) C9H15(12)+S(10759)=C9H14(276)+S(27658) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cdpri_Csrad)
237837. CCC=C[CH]C=CCC(12) + CC=[C]C=O(22744) CC=CC=O(3218) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cdpri_Csrad) C9H15(12)+S(22744)=S(3218)+S(27658) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cdpri_Csrad)
238565. CCC=C[CH]C=CCC(12) + CC[C]=CCC=CCC(14) nonadiene(1) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,Cdpri_Csrad) C9H15(12)+C9H15(14)=C9H16(1)+S(27658) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,Cdpri_Csrad)
238769. CCC=C[CH]C=CCC(12) + CCC=C[CH]C=CCC(12) nonadiene(1) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+5.9+5.9+5.8
Arrhenius(A=(9.16e+06,'m^3/(mol*s)'), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cdpri_Rrad) for rate rule (C_rad/H/TwoDe,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cdpri_Rrad) for rate rule (C_rad/H/TwoDe,Cdpri_Csrad) C9H15(12)+C9H15(12)=C9H16(1)+S(27658) 9.160e+12 -0.350 -0.130
Estimated using template (C_sec_rad,Cdpri_Rrad) for rate rule (C_rad/H/TwoDe,Cdpri_Csrad)
1022. OH(2) + C[CH]C=CCC=CCC(8) O(39) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Csrad) OH(2)+C9H15(8)=O(39)+C9H14(239) 4.820e+13 0.000 0.000
Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Csrad)
1996. C[CH]C=CCC=CCC(8) + C[CH]C=CCC=CCC(8) nonadiene(1) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad) C9H15(8)+C9H15(8)=C9H16(1)+C9H14(239) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)
2734. CCC=CCC(O[O])C(O)CC(108) + C[CH]C=CCC=CCC(8) CC=CC=CC=CCC(239) + CCC=CCC(OO)C(O)CC(479) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(108)+C9H15(8)=C9H14(239)+S(479) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
3877. C[CH]C=CCC=CCC(8) + CCC=CCC(O)C(CC)O[O](183) CCC=CCC(O)C(CC)OO(672) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(8)+S(183)=S(672)+C9H14(239) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
5398. C[CH]C=CCC=CCC(8) + CC=CC(CC=CCC)O[O](301) CC=CC(CC=CCC)OO(883) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(8)+S(301)=S(883)+C9H14(239) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
7421. C[CH]C=CCC=CCC(8) + CCC=CCC=CC(C)O[O](302) CCC=CCC=CC(C)OO(1163) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(8)+S(302)=S(1163)+C9H14(239) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
16346. C[CH]C=CCC=CCC(8) + CCC=CCC([O])C(O)CC(1589) CC=CC=CC=CCC(239) + CCC=CCC(O)C(O)CC(106) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) C9H15(8)+S(1589)=C9H14(239)+S(106) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
24472. C[CH]C=CCC=CCC(8) + C=CC(CC)O[O](657) CC=CC=CC=CCC(239) + C=CC(CC)OO(1443) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(8)+S(657)=C9H14(239)+S(1443) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
33770. C[CH]C=CCC=CCC(8) + CCC=CCC(O)C([O])CC(1439) CC=CC=CC=CCC(239) + CCC=CCC(O)C(O)CC(106) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) C9H15(8)+S(1439)=C9H14(239)+S(106) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
70479. C[CH]C=CCC=CCC(8) + CCC(O)[C]=O(3215) CC=CC=CC=CCC(239) + CCC(O)C=O(2286) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Csrad) C9H15(8)+S(3215)=C9H14(239)+S(2286) 3.620e+14 0.000 0.000
Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Csrad)
72772. C[CH]C=CCC=CCC(8) + CCC(O)C(=O)O[O](8951) CC=CC=CC=CCC(239) + CCC(O)C(=O)OO(9092) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(8)+S(8951)=C9H14(239)+S(9092) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
77088. C[CH]C=CCC=CCC(8) + [CH2]CC=CCC=CCC(13) nonadiene(1) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Csrad) C9H15(8)+C9H15(13)=C9H16(1)+C9H14(239) 2.009e+12 0.000 -0.043
Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Csrad)
106878. C[CH]C=CCC=CCC(8) + C=C[C]=CCC=CCC(10759) CC=CC=CC=CCC(239) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad) C9H15(8)+S(10759)=C9H14(239)+C9H14(276) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)
187511. C[CH]C=CCC=CCC(8) + CC=[C]C=O(22744) CC=CC=CC=CCC(239) + CC=CC=O(3218) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad) C9H15(8)+S(22744)=C9H14(239)+S(3218) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)
220152. C[CH]C=CCC=CCC(8) + CC[C]=CCC=CCC(14) nonadiene(1) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad) C9H15(8)+C9H15(14)=C9H16(1)+C9H14(239) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)
228684. OH(2) + CCC=C[CH]C=CCC(12) O(39) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (O_pri_rad,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Exact match found for rate rule (O_pri_rad,C/H2/Nd_Csrad) OH(2)+C9H15(12)=O(39)+C9H14(239) 4.820e+13 0.000 0.000
Exact match found for rate rule (O_pri_rad,C/H2/Nd_Csrad)
229196. C[CH]C=CCC=CCC(8) + CCC=C[CH]C=CCC(12) nonadiene(1) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Csrad) C9H15(8)+C9H15(12)=C9H16(1)+C9H14(239) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Csrad)
229672. CCC=CCC(O[O])C(O)CC(108) + CCC=C[CH]C=CCC(12) CC=CC=CC=CCC(239) + CCC=CCC(OO)C(O)CC(479) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad) S(108)+C9H15(12)=C9H14(239)+S(479) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)
229926. CCC=CCC(O)C(CC)O[O](183) + CCC=C[CH]C=CCC(12) CCC=CCC(O)C(CC)OO(672) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad) S(183)+C9H15(12)=S(672)+C9H14(239) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)
230207. CCC=C[CH]C=CCC(12) + CC=CC(CC=CCC)O[O](301) CC=CC(CC=CCC)OO(883) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad) C9H15(12)+S(301)=S(883)+C9H14(239) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)
230487. CCC=C[CH]C=CCC(12) + CCC=CCC=CC(C)O[O](302) CCC=CCC=CC(C)OO(1163) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad) C9H15(12)+S(302)=S(1163)+C9H14(239) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)
231452. CCC=C[CH]C=CCC(12) + CCC=CCC([O])C(O)CC(1589) CC=CC=CC=CCC(239) + CCC=CCC(O)C(O)CC(106) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/Nd_Csrad) C9H15(12)+S(1589)=C9H14(239)+S(106) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/Nd_Csrad)
232032. CCC=C[CH]C=CCC(12) + C=CC(CC)O[O](657) CC=CC=CC=CCC(239) + C=CC(CC)OO(1443) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad) C9H15(12)+S(657)=C9H14(239)+S(1443) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)
232694. CCC=C[CH]C=CCC(12) + CCC=CCC(O)C([O])CC(1439) CC=CC=CC=CCC(239) + CCC=CCC(O)C(O)CC(106) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/Nd_Csrad) C9H15(12)+S(1439)=C9H14(239)+S(106) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/Nd_Csrad)
234456. CCC=C[CH]C=CCC(12) + CCC(O)[C]=O(3215) CC=CC=CC=CCC(239) + CCC(O)C=O(2286) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/Nd_Csrad) C9H15(12)+S(3215)=C9H14(239)+S(2286) 3.620e+14 0.000 0.000
Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/Nd_Csrad)
234592. CCC=C[CH]C=CCC(12) + CCC(O)C(=O)O[O](8951) CC=CC=CC=CCC(239) + CCC(O)C(=O)OO(9092) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad) C9H15(12)+S(8951)=C9H14(239)+S(9092) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)
234824. CCC=C[CH]C=CCC(12) + [CH2]CC=CCC=CCC(13) nonadiene(1) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (C_rad/H2/Cs,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Exact match found for rate rule (C_rad/H2/Cs,C/H2/Nd_Csrad) C9H15(12)+C9H15(13)=C9H16(1)+C9H14(239) 2.900e+12 0.000 0.000
Exact match found for rate rule (C_rad/H2/Cs,C/H2/Nd_Csrad)
235882. CCC=C[CH]C=CCC(12) + C=C[C]=CCC=CCC(10759) CC=CC=CC=CCC(239) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/Nd_Csrad) C9H15(12)+S(10759)=C9H14(239)+C9H14(276) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/Nd_Csrad)
237969. CCC=C[CH]C=CCC(12) + CC=[C]C=O(22744) CC=CC=CC=CCC(239) + CC=CC=O(3218) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/Nd_Csrad) C9H15(12)+S(22744)=C9H14(239)+S(3218) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/Nd_Csrad)
238699. CCC=C[CH]C=CCC(12) + CC[C]=CCC=CCC(14) nonadiene(1) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/Nd_Csrad) C9H15(12)+C9H15(14)=C9H16(1)+C9H14(239) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/Nd_Csrad)
238815. CCC=C[CH]C=CCC(12) + CCC=C[CH]C=CCC(12) nonadiene(1) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/Nd_Csrad) C9H15(12)+C9H15(12)=C9H16(1)+C9H14(239) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/Nd_Csrad)
26662. OH(2) + CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) O(39) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Csrad) OH(2)+S(673)=O(39)+S(3673) 4.820e+13 0.000 0.000
Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Csrad)
28109. C[CH]C=CCC=CCC(8) + CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) nonadiene(1) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad) C9H15(8)+S(673)=C9H16(1)+S(3673) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)
28265. CCC=CCC(O[O])C(O)CC(108) + CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) CCC=CCC(OO)C(O)CC(479) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(108)+S(673)=S(479)+S(3673) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
28677. CCC=CCC(O)C(CC)O[O](183) + CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) CCC=CCC(O)C(CC)OO(672) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(183)+S(673)=S(672)+S(3673) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
29089. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CC=CC(CC=CCC)O[O](301) CC=CC(CC=CCC)OO(883) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(673)+S(301)=S(883)+S(3673) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
29628. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CCC=CCC=CC(C)O[O](302) CCC=CCC=CC(C)OO(1163) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(673)+S(302)=S(1163)+S(3673) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
31293. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CCC=CCC([O])C(O)CC(1589) CCC=CCC(O)C(O)CC(106) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) S(673)+S(1589)=S(106)+S(3673) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
32447. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + C=CC(CC)O[O](657) C=CC(CC)OO(1443) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(673)+S(657)=S(1443)+S(3673) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
36691. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CCC=CCC(O)C([O])CC(1439) CCC=CCC(O)C(O)CC(106) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) S(673)+S(1439)=S(106)+S(3673) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
71535. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CCC(O)[C]=O(3215) CCC(O)C=O(2286) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Csrad) S(673)+S(3215)=S(2286)+S(3673) 3.620e+14 0.000 0.000
Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Csrad)
74697. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CCC(O)C(=O)O[O](8951) CCC(O)C(=O)OO(9092) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(673)+S(8951)=S(9092)+S(3673) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
80581. [CH2]CC=CCC=CCC(13) + CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) nonadiene(1) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Csrad) C9H15(13)+S(673)=C9H16(1)+S(3673) 2.009e+12 0.000 -0.043
Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Csrad)
111534. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad) S(673)+S(10759)=C9H14(276)+S(3673) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)
190412. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CC=[C]C=O(22744) CC=CC=O(3218) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad) S(673)+S(22744)=S(3218)+S(3673) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)
222675. CC[C]=CCC=CCC(14) + CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) nonadiene(1) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad) C9H15(14)+S(673)=C9H16(1)+S(3673) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)
230003. CCC=CCC(O)C(CC)O[O](183) + CCC=C[CH]C=CCC(12) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/CdCs,O_rad/NonDe)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/CdCs,O_rad/NonDe) S(183)+C9H15(12)=S(3673) 1.000e+13 0.000 0.000
Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/CdCs,O_rad/NonDe)
232086. CCC=C[CH]C=CCC(12) + CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) nonadiene(1) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Csrad) C9H15(12)+S(673)=C9H16(1)+S(3673) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Csrad)
235311. [CH2]CC=CCC=CCC(13) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) CCC=C[CH]C=CCC(12) + CCC=CCC=CCCOOC(CC)C(O)CC=CCC(10089) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsHH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsHH) C9H15(13)+S(3673)=C9H15(12)+S(10089) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsHH)
239636. CC[CH]C(O)CC=CCC(41) + CCC=CC=CC(CC)O[O](655) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.03e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (O_rad/NonDe,C_rad/H/NonDeC)""")
! Template reaction: R_Recombination ! Exact match found for rate rule (O_rad/NonDe,C_rad/H/NonDeC) C9H17O(41)+S(655)=S(3673) 6.030e+12 0.000 0.000
Exact match found for rate rule (O_rad/NonDe,C_rad/H/NonDeC)
11428. OH(2) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) O(39) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Csrad) OH(2)+S(480)=O(39)+S(1745) 4.820e+13 0.000 0.000
Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Csrad)
12876. C[CH]C=CCC=CCC(8) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) nonadiene(1) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad) C9H15(8)+S(480)=C9H16(1)+S(1745) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)
13032. CCC=CCC(O[O])C(O)CC(108) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) CCC=CCC(OO)C(O)CC(479) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(108)+S(480)=S(479)+S(1745) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
13444. CCC=CCC(O)C(CC)O[O](183) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) CCC=CCC(O)C(CC)OO(672) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(183)+S(480)=S(672)+S(1745) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
13856. CC=CC(CC=CCC)O[O](301) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) CC=CC(CC=CCC)OO(883) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(301)+S(480)=S(883)+S(1745) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
14395. CCC=CCC=CC(C)O[O](302) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) CCC=CCC=CC(C)OO(1163) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(302)+S(480)=S(1163)+S(1745) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
18033. CCC=CCC([O])C(O)CC(1589) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) CCC=CCC(O)C(O)CC(106) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) S(1589)+S(480)=S(106)+S(1745) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
25626. C=CC(CC)O[O](657) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) C=CC(CC)OO(1443) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(657)+S(480)=S(1443)+S(1745) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
35456. CCC=CCC(O)C([O])CC(1439) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) CCC=CCC(O)C(O)CC(106) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) S(1439)+S(480)=S(106)+S(1745) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
71093. CCC(O)[C]=O(3215) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + CCC(O)C=O(2286) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Csrad) S(3215)+S(480)=S(1745)+S(2286) 3.620e+14 0.000 0.000
Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Csrad)
73868. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + CCC(O)C(=O)O[O](8951) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + CCC(O)C(=O)OO(9092) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(480)+S(8951)=S(1745)+S(9092) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
79083. [CH2]CC=CCC=CCC(13) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) nonadiene(1) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Csrad) C9H15(13)+S(480)=C9H16(1)+S(1745) 2.009e+12 0.000 -0.043
Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Csrad)
109529. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad) S(480)+S(10759)=C9H14(276)+S(1745) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)
189153. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + CC=[C]C=O(22744) CC=CC=O(3218) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad) S(480)+S(22744)=S(3218)+S(1745) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)
221600. CC[C]=CCC=CCC(14) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) nonadiene(1) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad) C9H15(14)+S(480)=C9H16(1)+S(1745) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)
229749. CCC=CCC(O[O])C(O)CC(108) + CCC=C[CH]C=CCC(12) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/CdCs,O_rad/NonDe)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/CdCs,O_rad/NonDe) S(108)+C9H15(12)=S(1745) 1.000e+13 0.000 0.000
Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/CdCs,O_rad/NonDe)
230843. CCC=C[CH]C=CCC(12) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) nonadiene(1) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Csrad) C9H15(12)+S(480)=C9H16(1)+S(1745) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Csrad)
235563. [CH2]CC=CCC=CCC(13) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) CCC=C[CH]C=CCC(12) + CCC=CCC=CCCOOC(CC=CCC)C(O)CC(10058) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsHH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsHH) C9H15(13)+S(1745)=C9H15(12)+S(10058) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsHH)
239339. CCC=CC[CH]C(O)CC(40) + CCC=CC=CC(CC)O[O](655) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.03e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (O_rad/NonDe,C_rad/H/NonDeC)""")
! Template reaction: R_Recombination ! Exact match found for rate rule (O_rad/NonDe,C_rad/H/NonDeC) C9H17O(40)+S(655)=S(1745) 6.030e+12 0.000 0.000
Exact match found for rate rule (O_rad/NonDe,C_rad/H/NonDeC)
276334. CCC=CC[CH]C(O)CC(40) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) CC[CH]C(O)CC=CCC(41) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-Os(Cs)Cs(CsCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-Os(Cs)Cs(CsCsH),CsJ-CsCsH) C9H17O(40)+S(3673)=C9H17O(41)+S(1745) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-Os(Cs)Cs(CsCsH),CsJ-CsCsH)
279044. CCC=CCC([O])C(O)CC(1589) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) CCC=CCC(O)C([O])CC(1439) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(1589)+S(3673)=S(1439)+S(1745) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
266861. CC[CH]C(=CC=CCC)C([CH]CC)=CC=CCC(32308) CCC=C=CC=CCC(27658) + CCC=C=CC=CCC(27658) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+9.4+10.6+11.2
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(68.6928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (RJJ) Ea raised from 0.0 to 68.7 kJ/mol to match endothermicity of reaction.""")
! Template reaction: 1,4_Linear_birad_scission ! Exact match found for rate rule (RJJ) ! Ea raised from 0.0 to 68.7 kJ/mol to match endothermicity of reaction. S(32308)=S(27658)+S(27658) 1.000e+13 0.000 16.418
Exact match found for rate rule (RJJ) Ea raised from 0.0 to 68.7 kJ/mol to match endothermicity of reaction.
301666. CC[CH]C(=CC=CCC)C([CH]CC)=CC=CCC(32308) CCC=CC1C(=CCC)C(=CCC)C=CC1CC(38026) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+11.5+11.6+11.7
Arrhenius(A=(5.06754e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (R6,C_rad_out_single,Cpri_rad_out_single) for rate rule (R6,C_rad_out_H/NonDeC,Cpri_rad_out_H/OneDe)""")
! Template reaction: Birad_recombination ! Estimated using template (R6,C_rad_out_single,Cpri_rad_out_single) for rate rule (R6,C_rad_out_H/NonDeC,Cpri_rad_out_H/OneDe) S(32308)=S(38026) 5.068e+11 0.069 1.960
Estimated using template (R6,C_rad_out_single,Cpri_rad_out_single) for rate rule (R6,C_rad_out_H/NonDeC,Cpri_rad_out_H/OneDe)
301699. CC[CH]C(=CC=CCC)C([CH]CC)=CC=CCC(32308) CCC=CC=C1C(=CCC)C=CC(CC)C1CC(38058) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+11.5+11.6+11.7
Arrhenius(A=(5.06754e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (R6,C_rad_out_single,Cpri_rad_out_single) for rate rule (R6,C_rad_out_H/NonDeC,Cpri_rad_out_H/NonDeC)""")
! Template reaction: Birad_recombination ! Estimated using template (R6,C_rad_out_single,Cpri_rad_out_single) for rate rule (R6,C_rad_out_H/NonDeC,Cpri_rad_out_H/NonDeC) S(32308)=S(38058) 5.068e+11 0.069 1.960
Estimated using template (R6,C_rad_out_single,Cpri_rad_out_single) for rate rule (R6,C_rad_out_H/NonDeC,Cpri_rad_out_H/NonDeC)
301641. CC[CH]C(=CC=CCC)C([CH]CC)=CC=CCC(32308) CCC=CC1C(=CCC)C(=CCC)C1C=CCC(38002) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+11.2+11.3+11.3
Arrhenius(A=(3.24e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (R4,C_rad_out_single,Cpri_rad_out_single) for rate rule (R4_SSS,C_rad_out_H/OneDe,Cpri_rad_out_H/OneDe)""")
! Template reaction: Birad_recombination ! Estimated using template (R4,C_rad_out_single,Cpri_rad_out_single) for rate rule (R4_SSS,C_rad_out_H/OneDe,Cpri_rad_out_H/OneDe) S(32308)=S(38002) 3.240e+12 -0.305 1.980
Estimated using template (R4,C_rad_out_single,Cpri_rad_out_single) for rate rule (R4_SSS,C_rad_out_H/OneDe,Cpri_rad_out_H/OneDe)
301689. CC[CH]C(=CC=CCC)C([CH]CC)=CC=CCC(32308) CCC=CC=C1C(=CCC)C(C=CCC)C1CC(38049) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+11.2+11.3+11.3
Arrhenius(A=(3.24e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (R4,C_rad_out_single,Cpri_rad_out_single) for rate rule (R4_SSS,C_rad_out_H/NonDeC,Cpri_rad_out_H/OneDe)""")
! Template reaction: Birad_recombination ! Estimated using template (R4,C_rad_out_single,Cpri_rad_out_single) for rate rule (R4_SSS,C_rad_out_H/NonDeC,Cpri_rad_out_H/OneDe) S(32308)=S(38049) 3.240e+12 -0.305 1.980
Estimated using template (R4,C_rad_out_single,Cpri_rad_out_single) for rate rule (R4_SSS,C_rad_out_H/NonDeC,Cpri_rad_out_H/OneDe)
19941. OH(2) + [CH2]C=CCC(10) C=CC(O)CC(50) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/CdCs,O_pri_rad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/CdCs,O_pri_rad) OH(2)+C5H9(10)=C5H10O(50) 1.000e+13 0.000 0.000
Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/CdCs,O_pri_rad)
21926. [CH2]C=CCC(10) + CCC=CCC(O)C(CC)OO(672) C=CC(O)CC(50) + CCC=CCC(O)C([O])CC(1439) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) C5H9(10)+S(672)=C5H10O(50)+S(1439) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
22054. [CH2]C=CCC(10) + CCC=CCC(OO)C(O)CC(479) C=CC(O)CC(50) + CCC=CCC([O])C(O)CC(1589) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) C5H9(10)+S(479)=C5H10O(50)+S(1589) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
62095. CC[CH]C(O)CC=CCC(41) + C=CC(O)CC(50) [CH2]C=CCC(10) + CCC=CCC(O)C(O)CC(106) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH) C9H17O(41)+C5H10O(50)=C5H9(10)+S(106) 2.086e-03 4.623 36.696
Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)
62097. CCC=CC[CH]C(O)CC(40) + C=CC(O)CC(50) [CH2]C=CCC(10) + CCC=CCC(O)C(O)CC(106) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH) C9H17O(40)+C5H10O(50)=C5H9(10)+S(106) 2.086e-03 4.623 36.696
Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)
65208. CC=CC(CC=CCC)OO(883) + [CH2]C=CCC(10) C=CC(O)CC(50) + CC=CC([O])CC=CCC(2322) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) S(883)+C5H9(10)=C5H10O(50)+S(2322) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
130379. [CH2]C=CCC(10) + C=CC(CC)OO(1443) C=CC(O)CC(50) + C=CC([O])CC(4452) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) C5H9(10)+S(1443)=C5H10O(50)+S(4452) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
143955. nonadiene(1) + C=CC([O])CC(4452) C[CH]C=CCC=CCC(8) + C=CC(O)CC(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.6+5.1
Arrhenius(A=(475.72,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC) C9H16(1)+S(4452)=C9H15(8)+C5H10O(50) 4.757e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)
143956. nonadiene(1) + C=CC([O])CC(4452) C=CC(O)CC(50) + CCC=C[CH]C=CCC(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,O_rad/NonDeC) C9H16(1)+S(4452)=C5H10O(50)+C9H15(12) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,O_rad/NonDeC)
143957. C=CC(O)CC(50) + [CH2]CC=CCC=CCC(13) nonadiene(1) + C=CC([O])CC(4452) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.5+3.7+4.4
Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (C/H3/Cs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,O_rad/NonDeC) C5H10O(50)+C9H15(13)=C9H16(1)+S(4452) 1.440e+01 3.100 8.940
Exact match found for rate rule (C/H3/Cs,O_rad/NonDeC)
143958. C=CC(O)CC(50) + CC[C]=CCC=CCC(14) nonadiene(1) + C=CC([O])CC(4452) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC) C5H10O(50)+C9H15(14)=C9H16(1)+S(4452) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)
144337. OH(2) + C=CC(O)CC(50) O(39) + C=CC([O])CC(4452) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.7+6.2+6.6
Arrhenius(A=(17.3,'cm^3/(mol*s)'), n=3.4, Ea=(-4.76976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule (O_pri,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (O_pri,O_rad/NonDeC) OH(2)+C5H10O(50)=O(39)+S(4452) 1.730e+01 3.400 -1.140
Exact match found for rate rule (O_pri,O_rad/NonDeC)
144342. C[CH]C=CCC=CCC(8) + C=CC([O])CC(4452) C=CC(O)CC(50) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) C9H15(8)+S(4452)=C5H10O(50)+C9H14(239) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
144535. C[CH]C=CCC=CCC(8) + C=CC([O])CC(4452) C=CC(O)CC(50) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cmethyl_Csrad) C9H15(8)+S(4452)=C5H10O(50)+C9H14(276) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cmethyl_Csrad)
145420. CCC=CCC(O)C(CC)OO(672) + C=CC([O])CC(4452) C=CC(O)CC(50) + CCC=CCC(O)C(CC)O[O](183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC) S(672)+S(4452)=C5H10O(50)+S(183) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)
145506. CCC=CCC(OO)C(O)CC(479) + C=CC([O])CC(4452) CCC=CCC(O[O])C(O)CC(108) + C=CC(O)CC(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC) S(479)+S(4452)=S(108)+C5H10O(50) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)
145518. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + C=CC([O])CC(4452) C=CC(O)CC(50) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) S(480)+S(4452)=C5H10O(50)+S(1745) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
146272. CCC(O)C=O(2286) + C=CC([O])CC(4452) C=CC(O)CC(50) + CCC(O)[C]=O(3215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+4.7+5.2
Arrhenius(A=(3.01e+06,'m^3/(mol*s)'), n=0, Ea=(49.8733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_sec,O_sec_rad) for rate rule (CO/H/Cs\Cs|Cs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (CO_sec,O_sec_rad) for rate rule (CO/H/Cs\Cs|Cs,O_rad/NonDeC) S(2286)+S(4452)=C5H10O(50)+S(3215) 3.010e+12 0.000 11.920
Estimated using template (CO_sec,O_sec_rad) for rate rule (CO/H/Cs\Cs|Cs,O_rad/NonDeC)
146399. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + C=CC([O])CC(4452) C=CC(O)CC(50) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) S(673)+S(4452)=C5H10O(50)+S(3673) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
146706. CCC=CCC(O)C([O])CC(1439) + C=CC([O])CC(4452) C=CC(O)CC(50) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdNd_Orad) S(1439)+S(4452)=C5H10O(50)+S(4416) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdNd_Orad)
147785. C=CC(O)CC(50) + CCC=CCC(O)C([O])CC(1439) CCC=CCC(O)C(O)CC(106) + C=CC([O])CC(4452) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC) C5H10O(50)+S(1439)=S(106)+S(4452) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)
147786. C=CC(O)CC(50) + CCC=CCC([O])C(O)CC(1589) CCC=CCC(O)C(O)CC(106) + C=CC([O])CC(4452) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC) C5H10O(50)+S(1589)=S(106)+S(4452) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)
147890. CC=CC(CC=CCC)OO(883) + C=CC([O])CC(4452) C=CC(O)CC(50) + CC=CC(CC=CCC)O[O](301) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(883)+S(4452)=C5H10O(50)+S(301) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
147990. CCC=CCC=CC(C)OO(1163) + C=CC([O])CC(4452) C=CC(O)CC(50) + CCC=CCC=CC(C)O[O](302) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1163)+S(4452)=C5H10O(50)+S(302) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
148185. [CH2]CC=CCC=CCC(13) + C=CC([O])CC(4452) C=CC(O)CC(50) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) C9H15(13)+S(4452)=C5H10O(50)+C9H14(276) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
148479. C=CC=CCC=CCC(276) + C=CC([O])CC(4452) C=CC(O)CC(50) + C=C[C]=CCC=CCC(10759) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.0+5.8+6.3
Arrhenius(A=(0.934729,'m^3/(mol*s)'), n=2.095, Ea=(23.1842,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC) C9H14(276)+S(4452)=C5H10O(50)+S(10759) 9.347e+05 2.095 5.541
Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)
148891. CCC(O)C(=O)OO(9092) + C=CC([O])CC(4452) C=CC(O)CC(50) + CCC(O)C(=O)O[O](8951) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(9092)+S(4452)=C5H10O(50)+S(8951) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
149452. C=CC(CC)OO(1443) + C=CC([O])CC(4452) C=CC(O)CC(50) + C=CC(CC)O[O](657) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1443)+S(4452)=C5H10O(50)+S(657) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
149704. C=CC([O])CC(4452) + C=CC([O])CC(4452) C=CC(O)CC(50) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad) S(4452)+S(4452)=C5H10O(50)+S(4939) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)
186460. CC=CC=O(3218) + C=CC([O])CC(4452) C=CC(O)CC(50) + CC=[C]C=O(22744) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.8+6.3
Arrhenius(A=(0.934729,'m^3/(mol*s)'), n=2.095, Ea=(22.3544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/CO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/CO,O_rad/NonDeC) S(3218)+S(4452)=C5H10O(50)+S(22744) 9.347e+05 2.095 5.343
Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/CO,O_rad/NonDeC)
236753. CCC=C[CH]C=CCC(12) + C=CC([O])CC(4452) C=CC(O)CC(50) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cdpri_Csrad) C9H15(12)+S(4452)=C5H10O(50)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cdpri_Csrad)
236858. CCC=C[CH]C=CCC(12) + C=CC([O])CC(4452) C=CC(O)CC(50) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/Nd_Csrad) C9H15(12)+S(4452)=C5H10O(50)+C9H14(239) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/Nd_Csrad)
46. nonadiene(1) + OH(2) O(39) + CCC=[C]CC=CCC(15) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.0+6.5+6.8
Arrhenius(A=(2.22e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,O_pri_rad)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,O_pri_rad) C9H16(1)+OH(2)=O(39)+C9H15(15) 2.220e+06 2.000 1.450
Exact match found for rate rule (Cd/H/NonDeC,O_pri_rad)
914. CCC=[C]CC=CCC(15) C[CH]C=CCC=CCC(8) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+5.2+7.9+9.3
Arrhenius(A=(2.364e+10,'s^-1'), n=0.86, Ea=(149.369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (R3H_SD,C_rad_out_H/NonDeC,Cd_H_out_singleNd)""")
! Template reaction: intra_H_migration ! Exact match found for rate rule (R3H_SD,C_rad_out_H/NonDeC,Cd_H_out_singleNd) C9H15(15)=C9H15(8) 2.364e+10 0.860 35.700
Exact match found for rate rule (R3H_SD,C_rad_out_H/NonDeC,Cd_H_out_singleNd)
1016. nonadiene(1) + CCC=[C]CC=CCC(15) nonadiene(1) + C[CH]C=CCC=CCC(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.6+6.2+6.7
Arrhenius(A=(0.01564,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,C_rad/H/CdCs)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,C_rad/H/CdCs) C9H16(1)+C9H15(15)=C9H16(1)+C9H15(8) 1.564e-02 4.340 -1.600
Exact match found for rate rule (Cd/H/NonDeC,C_rad/H/CdCs)
2206. CCC=[C]CC=CCC(15) + CCC=CCC(OO)C(O)CC(479) nonadiene(1) + CCC=CCC(O[O])C(O)CC(108) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,Cd_rad/NonDeC) for rate rule (ROOH_sec,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,Cd_rad/NonDeC) for rate rule (ROOH_sec,Cd_rad/NonDeC) C9H15(15)+S(479)=C9H16(1)+S(108) 4.375e-01 3.590 -4.030
Estimated using template (O/H/NonDeO,Cd_rad/NonDeC) for rate rule (ROOH_sec,Cd_rad/NonDeC)
3349. CCC=[C]CC=CCC(15) + CCC=CCC(O)C(CC)OO(672) nonadiene(1) + CCC=CCC(O)C(CC)O[O](183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,Cd_rad/NonDeC) for rate rule (ROOH_sec,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,Cd_rad/NonDeC) for rate rule (ROOH_sec,Cd_rad/NonDeC) C9H15(15)+S(672)=C9H16(1)+S(183) 4.375e-01 3.590 -4.030
Estimated using template (O/H/NonDeO,Cd_rad/NonDeC) for rate rule (ROOH_sec,Cd_rad/NonDeC)
4728. CC=CC(CC=CCC)OO(883) + CCC=[C]CC=CCC(15) nonadiene(1) + CC=CC(CC=CCC)O[O](301) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) S(883)+C9H15(15)=C9H16(1)+S(301) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
6750. CCC=[C]CC=CCC(15) + CCC=CCC=CC(C)OO(1163) nonadiene(1) + CCC=CCC=CC(C)O[O](302) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(15)+S(1163)=C9H16(1)+S(302) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
15814. CCC=[C]CC=CCC(15) + CCC=CCC(O)C(O)CC(106) nonadiene(1) + CCC=CCC([O])C(O)CC(1589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC) C9H15(15)+S(106)=C9H16(1)+S(1589) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)
24093. CCC=[C]CC=CCC(15) + C=CC(CC)OO(1443) nonadiene(1) + C=CC(CC)O[O](657) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(15)+S(1443)=C9H16(1)+S(657) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
33238. CCC=[C]CC=CCC(15) + CCC=CCC(O)C(O)CC(106) nonadiene(1) + CCC=CCC(O)C([O])CC(1439) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC) C9H15(15)+S(106)=C9H16(1)+S(1439) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)
37301. CCC=[C]CC=CCC(15) + CCC=CCC(O)C([O])CC(1439) nonadiene(1) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdNd_Orad) C9H15(15)+S(1439)=C9H16(1)+S(4416) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdNd_Orad)
70286. CCC=[C]CC=CCC(15) + CCC(O)C=O(2286) nonadiene(1) + CCC(O)[C]=O(3215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.6+5.5+6.1
Arrhenius(A=(0.00271,'m^3/(mol*s)'), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_H,Cd_rad) for rate rule (CO/H/Cs\Cs|Cs,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (CO_H,Cd_rad) for rate rule (CO/H/Cs\Cs|Cs,Cd_rad/NonDeC) C9H15(15)+S(2286)=C9H16(1)+S(3215) 2.710e+03 2.810 5.860
Estimated using template (CO_H,Cd_rad) for rate rule (CO/H/Cs\Cs|Cs,Cd_rad/NonDeC)
72406. CCC=[C]CC=CCC(15) + CCC(O)C(=O)OO(9092) nonadiene(1) + CCC(O)C(=O)O[O](8951) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(15)+S(9092)=C9H16(1)+S(8951) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
76360. CCC=[C]CC=CCC(15) [CH2]CC=CCC=CCC(13) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+5.6+8.1+9.4
Arrhenius(A=(2.70756e+07,'s^-1'), n=1.5802, Ea=(125.958,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (RnH,Y_rad_out,XH_out) for rate rule (R4H_DSS,Cd_rad_out_singleNd,Cs_H_out_2H)""")
! Template reaction: intra_H_migration ! Estimated using template (RnH,Y_rad_out,XH_out) for rate rule (R4H_DSS,Cd_rad_out_singleNd,Cs_H_out_2H) C9H15(15)=C9H15(13) 2.708e+07 1.580 30.105
Estimated using template (RnH,Y_rad_out,XH_out) for rate rule (R4H_DSS,Cd_rad_out_singleNd,Cs_H_out_2H)
76436. nonadiene(1) + [CH2]CC=CCC=CCC(13) nonadiene(1) + CCC=[C]CC=CCC(15) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.3+3.8+4.7
Arrhenius(A=(0.00256,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,C_rad/H2/Cs)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,C_rad/H2/Cs) C9H16(1)+C9H15(13)=C9H16(1)+C9H15(15) 2.560e-03 4.340 9.700
Exact match found for rate rule (Cd/H/NonDeC,C_rad/H2/Cs)
83894. [CH2]CC=CCC=CCC(13) + CCC=[C]CC=CCC(15) nonadiene(1) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad) C9H15(13)+C9H15(15)=C9H16(1)+C9H14(276) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)
83897. C[CH]C=CCC=CCC(8) + CCC=[C]CC=CCC(15) nonadiene(1) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.8+6.8
Arrhenius(A=(1.93789e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,Cmethyl_Csrad) C9H15(8)+C9H15(15)=C9H16(1)+C9H14(276) 1.938e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,Cmethyl_Csrad)
105984. CCC=[C]CC=CCC(15) + C=CC=CCC=CCC(276) nonadiene(1) + C=C[C]=CCC=CCC(10759) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.6
Arrhenius(A=(0.00642,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,Cd_rad/Cd) C9H15(15)+C9H14(276)=C9H16(1)+S(10759) 6.420e-03 4.340 4.500
Exact match found for rate rule (Cd/H/NonDeC,Cd_rad/Cd)
143959. C=CC(O)CC(50) + CCC=[C]CC=CCC(15) nonadiene(1) + C=CC([O])CC(4452) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC) C5H10O(50)+C9H15(15)=C9H16(1)+S(4452) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)
149794. CCC=[C]CC=CCC(15) + C=CC([O])CC(4452) nonadiene(1) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad) C9H15(15)+S(4452)=C9H16(1)+S(4939) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad)
186934. CCC=[C]CC=CCC(15) + CC=CC=O(3218) nonadiene(1) + CC=[C]C=O(22744) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.7+5.4
Arrhenius(A=(5.78146e-09,'m^3/(mol*s)'), n=4.34, Ea=(25.5398,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_sec,Cd_sec_rad) for rate rule (Cd/H/CO,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (Cd_sec,Cd_sec_rad) for rate rule (Cd/H/CO,Cd_rad/NonDeC) C9H15(15)+S(3218)=C9H16(1)+S(22744) 5.781e-03 4.340 6.104
Estimated using template (Cd_sec,Cd_sec_rad) for rate rule (Cd/H/CO,Cd_rad/NonDeC)
219638. CC[C]=CCC=CCC(14) CCC=[C]CC=CCC(15) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+4.2+7.6+9.3
Arrhenius(A=(7.88e+11,'s^-1'), n=0.69, Ea=(186.606,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (R2H_D,Cd_rad_out_singleNd,Cd_H_out_singleNd)""")
! Template reaction: intra_H_migration ! Exact match found for rate rule (R2H_D,Cd_rad_out_singleNd,Cd_H_out_singleNd) C9H15(14)=C9H15(15) 7.880e+11 0.690 44.600
Exact match found for rate rule (R2H_D,Cd_rad_out_singleNd,Cd_H_out_singleNd)
219693. nonadiene(1) + CC[C]=CCC=CCC(14) nonadiene(1) + CCC=[C]CC=CCC(15) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.1+5.2+5.9
Arrhenius(A=(0.01112,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,Cd_rad/NonDeC) C9H16(1)+C9H15(14)=C9H16(1)+C9H15(15) 1.112e-02 4.340 4.500
Exact match found for rate rule (Cd/H/NonDeC,Cd_rad/NonDeC)
228579. CCC=C[CH]C=CCC(12) CCC=[C]CC=CCC(15) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.3-0.3+4.4+6.8
Arrhenius(A=(1.876e+11,'s^-1'), n=0.71, Ea=(262.755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (R2H_S,C_rad_out_H/OneDe,Cd_H_out_doubleC)""")
! Template reaction: intra_H_migration ! Exact match found for rate rule (R2H_S,C_rad_out_H/OneDe,Cd_H_out_doubleC) C9H15(12)=C9H15(15) 1.876e+11 0.710 62.800
Exact match found for rate rule (R2H_S,C_rad_out_H/OneDe,Cd_H_out_doubleC)
228632. nonadiene(1) + CCC=[C]CC=CCC(15) nonadiene(1) + CCC=C[CH]C=CCC(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.0+6.4+6.8
Arrhenius(A=(0.01058,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,C_rad/H/CdCd)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,C_rad/H/CdCd) C9H16(1)+C9H15(15)=C9H16(1)+C9H15(12) 1.058e-02 4.340 -4.200
Exact match found for rate rule (Cd/H/NonDeC,C_rad/H/CdCd)
260035. C[CH]C=CCC=CCC(8) + CCC=[C]CC=CCC(15) nonadiene(1) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Cdrad) C9H15(8)+C9H15(15)=C9H16(1)+S(27658) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Cdrad)
260036. CCC=C[CH]C=CCC(12) + CCC=[C]CC=CCC(15) nonadiene(1) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.6+5.0+5.3
Arrhenius(A=(0.0525937,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Cdrad) C9H15(12)+C9H15(15)=C9H16(1)+S(27658) 5.259e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Cdrad)
260037. [CH2]CC=CCC=CCC(13) + CCC=[C]CC=CCC(15) nonadiene(1) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Cdrad) C9H15(13)+C9H15(15)=C9H16(1)+S(27658) 2.009e+12 0.000 -0.043
Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Cdrad)
260038. CC[C]=CCC=CCC(14) + CCC=[C]CC=CCC(15) nonadiene(1) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Cdrad) C9H15(14)+C9H15(15)=C9H16(1)+S(27658) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Cdrad)
260039. CCC=[C]CC=CCC(15) + CCC=[C]CC=CCC(15) nonadiene(1) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Cdrad) C9H15(15)+C9H15(15)=C9H16(1)+S(27658) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Cdrad)
260373. OH(2) + CCC=[C]CC=CCC(15) O(39) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Cdrad) OH(2)+C9H15(15)=O(39)+S(27658) 4.820e+13 0.000 0.000
Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Cdrad)
261281. CCC=CCC(O)C(CC)O[O](183) + CCC=[C]CC=CCC(15) CCC=CCC(O)C(CC)OO(672) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad) S(183)+C9H15(15)=S(672)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)
261367. CCC=CCC(O[O])C(O)CC(108) + CCC=[C]CC=CCC(15) CCC=CCC(OO)C(O)CC(479) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad) S(108)+C9H15(15)=S(479)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)
262045. CCC=[C]CC=CCC(15) + CCC(O)[C]=O(3215) CCC(O)C=O(2286) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Cdrad) C9H15(15)+S(3215)=S(2286)+S(27658) 3.620e+14 0.000 0.000
Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Cdrad)
263370. CCC=[C]CC=CCC(15) + CCC=CCC(O)C([O])CC(1439) CCC=CCC(O)C(O)CC(106) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Cdrad) C9H15(15)+S(1439)=S(106)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Cdrad)
263371. CCC=[C]CC=CCC(15) + CCC=CCC([O])C(O)CC(1589) CCC=CCC(O)C(O)CC(106) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Cdrad) C9H15(15)+S(1589)=S(106)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Cdrad)
263472. CCC=[C]CC=CCC(15) + CC=CC(CC=CCC)O[O](301) CC=CC(CC=CCC)OO(883) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad) C9H15(15)+S(301)=S(883)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)
263577. CCC=[C]CC=CCC(15) + CCC=CCC=CC(C)O[O](302) CCC=CCC=CC(C)OO(1163) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad) C9H15(15)+S(302)=S(1163)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)
264001. CCC=[C]CC=CCC(15) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Cdrad) C9H15(15)+S(10759)=C9H14(276)+S(27658) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Cdrad)
264451. CCC=[C]CC=CCC(15) + CCC(O)C(=O)O[O](8951) CCC(O)C(=O)OO(9092) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad) C9H15(15)+S(8951)=S(9092)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)
264914. CCC=[C]CC=CCC(15) + C=CC(CC)O[O](657) C=CC(CC)OO(1443) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad) C9H15(15)+S(657)=S(1443)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)
265818. CCC=[C]CC=CCC(15) + CC=[C]C=O(22744) CC=CC=O(3218) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Cdrad) C9H15(15)+S(22744)=S(3218)+S(27658) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Cdrad)
266945. CCC=C[CH]C=CCC(12) + CCC=[C]CC=CCC(15) nonadiene(1) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/Nd_Csrad) C9H15(12)+C9H15(15)=C9H16(1)+C9H14(239) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/Nd_Csrad)
266956. C[CH]C=CCC=CCC(8) + CCC=[C]CC=CCC(15) nonadiene(1) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad) C9H15(8)+C9H15(15)=C9H16(1)+C9H14(239) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)
276018. CCC=[C]CC=CCC(15) + CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) nonadiene(1) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad) C9H15(15)+S(673)=C9H16(1)+S(3673) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)
288737. CCC=[C]CC=CCC(15) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) nonadiene(1) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad) C9H15(15)+S(480)=C9H16(1)+S(1745) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)
362132. CCC=[C]CC=CCC(15) + C=CC([O])CC(4452) C=CC(O)CC(50) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Cdrad) C9H15(15)+S(4452)=C5H10O(50)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Cdrad)
275743. CC=CC=C[CH]C(CC)C([CH]CC)=CC=CCC(33909) CC=CC=CC=CCC(239) + CCC=C=CC=CCC(27658) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (RJJ)""")
! Template reaction: 1,4_Linear_birad_scission ! Exact match found for rate rule (RJJ) S(33909)=C9H14(239)+S(27658) 1.000e+13 0.000 0.000
Exact match found for rate rule (RJJ)
275728. CC[CH]C(=CC=CCC)C(C)[CH]C=CC=CCC(33894) CC=CC=CC=CCC(239) + CCC=C=CC=CCC(27658) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (RJJ)""")
! Template reaction: 1,4_Linear_birad_scission ! Exact match found for rate rule (RJJ) S(33894)=C9H14(239)+S(27658) 1.000e+13 0.000 0.000
Exact match found for rate rule (RJJ)
188947. CC[CH]C(O)CC=CCC(41) + CC=C(C=O)OO(23663) CCC=CCC(O)C(CC)OO(672) + CC=[C]C=O(22744) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH) C9H17O(41)+S(23663)=S(672)+S(22744) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH)
189084. CCC=CC[CH]C(O)CC(40) + CC=C(C=O)OO(23663) CCC=CCC(OO)C(O)CC(479) + CC=[C]C=O(22744) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH) C9H17O(40)+S(23663)=S(479)+S(22744) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH)
192576. CC=CC(CC=CCC)OO(883) + CC=[C]C=O(22744) C[CH]C=CCC=CCC(8) + CC=C(C=O)OO(23663) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-CO)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-CO) S(883)+S(22744)=C9H15(8)+S(23663) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-CO)
192717. CCC=CCC=CC(C)OO(1163) + CC=[C]C=O(22744) C[CH]C=CCC=CCC(8) + CC=C(C=O)OO(23663) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-CO)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-CO) S(1163)+S(22744)=C9H15(8)+S(23663) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-CO)
193972. CCC(O)[C]=O(3215) + CC=C(C=O)OO(23663) CCC(O)C(=O)OO(9092) + CC=[C]C=O(22744) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ) S(3215)+S(23663)=S(9092)+S(22744) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ)
194639. C=CC(CC)OO(1443) + CC=[C]C=O(22744) [CH2]C=CCC(10) + CC=C(C=O)OO(23663) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-CO)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-CO) S(1443)+S(22744)=C5H9(10)+S(23663) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-CO)
196258. nonadiene(1) + CC=C(C=O)O[O](23456) C[CH]C=CCC=CCC(8) + CC=C(C=O)OO(23663) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(2.964e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) C9H16(1)+S(23456)=C9H15(8)+S(23663) 2.964e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
196259. nonadiene(1) + CC=C(C=O)O[O](23456) CCC=C[CH]C=CCC(12) + CC=C(C=O)OO(23663) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC) C9H16(1)+S(23456)=C9H15(12)+S(23663) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)
196260. [CH2]CC=CCC=CCC(13) + CC=C(C=O)OO(23663) nonadiene(1) + CC=C(C=O)O[O](23456) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.7+4.3+4.8
Arrhenius(A=(7.98473e-07,'m^3/(mol*s)'), n=3.338, Ea=(4.86181,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H3/Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,OOC) C9H15(13)+S(23663)=C9H16(1)+S(23456) 7.985e-01 3.338 1.162
Exact match found for rate rule (C/H3/Cs,OOC)
196261. CC[C]=CCC=CCC(14) + CC=C(C=O)OO(23663) nonadiene(1) + CC=C(C=O)O[O](23456) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(14)+S(23663)=C9H16(1)+S(23456) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
196262. CCC=[C]CC=CCC(15) + CC=C(C=O)OO(23663) nonadiene(1) + CC=C(C=O)O[O](23456) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(15)+S(23663)=C9H16(1)+S(23456) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
196767. OH(2) + CC=C(C=O)OO(23663) O(39) + CC=C(C=O)O[O](23456) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.4+6.7
Arrhenius(A=(0.0292058,'m^3/(mol*s)'), n=2.46667, Ea=(-3.01945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad) OH(2)+S(23663)=O(39)+S(23456) 2.921e+04 2.467 -0.722
Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)
196771. C[CH]C=CCC=CCC(8) + CC=C(C=O)O[O](23456) CC=CC=CC=CCC(239) + CC=C(C=O)OO(23663) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(8)+S(23456)=C9H14(239)+S(23663) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
197001. C[CH]C=CCC=CCC(8) + CC=C(C=O)O[O](23456) C=CC=CCC=CCC(276) + CC=C(C=O)OO(23663) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad) C9H15(8)+S(23456)=C9H14(276)+S(23663) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)
198129. CCC=CCC(O)C(CC)OO(672) + CC=C(C=O)O[O](23456) CCC=CCC(O)C(CC)O[O](183) + CC=C(C=O)OO(23663) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC) S(672)+S(23456)=S(183)+S(23663) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)
198250. CCC=CCC(OO)C(O)CC(479) + CC=C(C=O)O[O](23456) CCC=CCC(O[O])C(O)CC(108) + CC=C(C=O)OO(23663) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC) S(479)+S(23456)=S(108)+S(23663) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)
198261. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + CC=C(C=O)O[O](23456) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + CC=C(C=O)OO(23663) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(480)+S(23456)=S(1745)+S(23663) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
199259. CCC(O)[C]=O(3215) + CC=C(C=O)OO(23663) CCC(O)C=O(2286) + CC=C(C=O)O[O](23456) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.2+5.0+5.6
Arrhenius(A=(9.569e-10,'m^3/(mol*s)'), n=4.45, Ea=(2.25936,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) S(3215)+S(23663)=S(2286)+S(23456) 9.569e-04 4.450 0.540
Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)
199408. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CC=C(C=O)O[O](23456) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + CC=C(C=O)OO(23663) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(673)+S(23456)=S(3673)+S(23663) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
199831. CCC=CCC(O)C([O])CC(1439) + CC=C(C=O)O[O](23456) CCC=CCC(O)C(=O)CC(4416) + CC=C(C=O)OO(23663) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad) S(1439)+S(23456)=S(4416)+S(23663) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)
201285. CCC=CCC(O)C([O])CC(1439) + CC=C(C=O)OO(23663) CCC=CCC(O)C(O)CC(106) + CC=C(C=O)O[O](23456) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1439)+S(23663)=S(106)+S(23456) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
201286. CCC=CCC([O])C(O)CC(1589) + CC=C(C=O)OO(23663) CCC=CCC(O)C(O)CC(106) + CC=C(C=O)O[O](23456) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1589)+S(23663)=S(106)+S(23456) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
201414. CC=CC(CC=CCC)OO(883) + CC=C(C=O)O[O](23456) CC=CC(CC=CCC)O[O](301) + CC=C(C=O)OO(23663) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(883)+S(23456)=S(301)+S(23663) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
201540. CCC=CCC=CC(C)OO(1163) + CC=C(C=O)O[O](23456) CCC=CCC=CC(C)O[O](302) + CC=C(C=O)OO(23663) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1163)+S(23456)=S(302)+S(23663) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
201777. [CH2]CC=CCC=CCC(13) + CC=C(C=O)O[O](23456) C=CC=CCC=CCC(276) + CC=C(C=O)OO(23663) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(13)+S(23456)=C9H14(276)+S(23663) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
202124. CC=C(C=O)OO(23663) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + CC=C(C=O)O[O](23456) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(23663)+S(10759)=C9H14(276)+S(23456) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
202662. CCC(O)C(=O)O[O](8951) + CC=C(C=O)OO(23663) CCC(O)C(=O)OO(9092) + CC=C(C=O)O[O](23456) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(8951)+S(23663)=S(9092)+S(23456) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
203285. C=CC(CC)OO(1443) + CC=C(C=O)O[O](23456) C=CC(CC)O[O](657) + CC=C(C=O)OO(23663) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1443)+S(23456)=S(657)+S(23663) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
203617. C=CC([O])CC(4452) + CC=C(C=O)O[O](23456) C=CC(=O)CC(4939) + CC=C(C=O)OO(23663) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(4452)+S(23456)=S(4939)+S(23663) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
204573. CC=C(C=O)OO(23663) + CC=[C]C=O(22744) CC=CC=O(3218) + CC=C(C=O)O[O](23456) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO) S(23663)+S(22744)=S(3218)+S(23456) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)
238027. CCC=C[CH]C=CCC(12) + CC=C(C=O)O[O](23456) CC=C(C=O)OO(23663) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad) C9H15(12)+S(23456)=S(23663)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)
238149. CCC=C[CH]C=CCC(12) + CC=C(C=O)O[O](23456) CC=CC=CC=CCC(239) + CC=C(C=O)OO(23663) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad) C9H15(12)+S(23456)=C9H14(239)+S(23663) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)
361653. C=CC([O])CC(4452) + CC=C(C=O)OO(23663) C=CC(O)CC(50) + CC=C(C=O)O[O](23456) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(4452)+S(23663)=C5H10O(50)+S(23456) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
371324. CCC=[C]CC=CCC(15) + CC=C(C=O)O[O](23456) CC=C(C=O)OO(23663) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad) C9H15(15)+S(23456)=S(23663)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)
109247. CC[CH]C(O)CC=CCC(41) + C=CC(=CCC=CCC)OO(14706) CCC=CCC(O)C(CC)OO(672) + C=C[C]=CCC=CCC(10759) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH) C9H17O(41)+S(14706)=S(672)+S(10759) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH)
109456. CCC=CC[CH]C(O)CC(40) + C=CC(=CCC=CCC)OO(14706) CCC=CCC(OO)C(O)CC(479) + C=C[C]=CCC=CCC(10759) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH) C9H17O(40)+S(14706)=S(479)+S(10759) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH)
114954. CC=CC(CC=CCC)OO(883) + C=C[C]=CCC=CCC(10759) C[CH]C=CCC=CCC(8) + C=CC(=CCC=CCC)OO(14706) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd) S(883)+S(10759)=C9H15(8)+S(14706) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)
115181. CCC=CCC=CC(C)OO(1163) + C=C[C]=CCC=CCC(10759) C[CH]C=CCC=CCC(8) + C=CC(=CCC=CCC)OO(14706) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd) S(1163)+S(10759)=C9H15(8)+S(14706) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)
117201. CCC(O)[C]=O(3215) + C=CC(=CCC=CCC)OO(14706) CCC(O)C(=O)OO(9092) + C=C[C]=CCC=CCC(10759) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ) S(3215)+S(14706)=S(9092)+S(10759) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ)
117642. nonadiene(1) + C=CC(=CCC=CCC)O[O](14364) C[CH]C=CCC=CCC(8) + C=CC(=CCC=CCC)OO(14706) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(2.964e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) C9H16(1)+S(14364)=C9H15(8)+S(14706) 2.964e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
117643. nonadiene(1) + C=CC(=CCC=CCC)O[O](14364) CCC=C[CH]C=CCC(12) + C=CC(=CCC=CCC)OO(14706) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC) C9H16(1)+S(14364)=C9H15(12)+S(14706) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)
117644. [CH2]CC=CCC=CCC(13) + C=CC(=CCC=CCC)OO(14706) nonadiene(1) + C=CC(=CCC=CCC)O[O](14364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.7+4.3+4.8
Arrhenius(A=(7.98473e-07,'m^3/(mol*s)'), n=3.338, Ea=(4.86181,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H3/Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,OOC) C9H15(13)+S(14706)=C9H16(1)+S(14364) 7.985e-01 3.338 1.162
Exact match found for rate rule (C/H3/Cs,OOC)
117645. CC[C]=CCC=CCC(14) + C=CC(=CCC=CCC)OO(14706) nonadiene(1) + C=CC(=CCC=CCC)O[O](14364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(14)+S(14706)=C9H16(1)+S(14364) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
117646. CCC=[C]CC=CCC(15) + C=CC(=CCC=CCC)OO(14706) nonadiene(1) + C=CC(=CCC=CCC)O[O](14364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(15)+S(14706)=C9H16(1)+S(14364) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
118491. OH(2) + C=CC(=CCC=CCC)OO(14706) O(39) + C=CC(=CCC=CCC)O[O](14364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.4+6.7
Arrhenius(A=(0.0292058,'m^3/(mol*s)'), n=2.46667, Ea=(-3.01945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad) OH(2)+S(14706)=O(39)+S(14364) 2.921e+04 2.467 -0.722
Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)
118499. C[CH]C=CCC=CCC(8) + C=CC(=CCC=CCC)O[O](14364) CC=CC=CC=CCC(239) + C=CC(=CCC=CCC)OO(14706) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(8)+S(14364)=C9H14(239)+S(14706) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
118907. C[CH]C=CCC=CCC(8) + C=CC(=CCC=CCC)O[O](14364) C=CC=CCC=CCC(276) + C=CC(=CCC=CCC)OO(14706) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad) C9H15(8)+S(14364)=C9H14(276)+S(14706) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)
120841. CCC=CCC(O)C(CC)OO(672) + C=CC(=CCC=CCC)O[O](14364) CCC=CCC(O)C(CC)O[O](183) + C=CC(=CCC=CCC)OO(14706) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC) S(672)+S(14364)=S(183)+S(14706) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)
121038. CCC=CCC(OO)C(O)CC(479) + C=CC(=CCC=CCC)O[O](14364) CCC=CCC(O[O])C(O)CC(108) + C=CC(=CCC=CCC)OO(14706) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC) S(479)+S(14364)=S(108)+S(14706) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)
121061. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + C=CC(=CCC=CCC)O[O](14364) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + C=CC(=CCC=CCC)OO(14706) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(480)+S(14364)=S(1745)+S(14706) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
122735. CCC(O)[C]=O(3215) + C=CC(=CCC=CCC)OO(14706) CCC(O)C=O(2286) + C=CC(=CCC=CCC)O[O](14364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.2+5.0+5.6
Arrhenius(A=(9.569e-10,'m^3/(mol*s)'), n=4.45, Ea=(2.25936,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) S(3215)+S(14706)=S(2286)+S(14364) 9.569e-04 4.450 0.540
Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)
122998. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + C=CC(=CCC=CCC)O[O](14364) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + C=CC(=CCC=CCC)OO(14706) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(673)+S(14364)=S(3673)+S(14706) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
123691. CCC=CCC(O)C([O])CC(1439) + C=CC(=CCC=CCC)O[O](14364) CCC=CCC(O)C(=O)CC(4416) + C=CC(=CCC=CCC)OO(14706) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad) S(1439)+S(14364)=S(4416)+S(14706) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)
126101. CCC=CCC(O)C([O])CC(1439) + C=CC(=CCC=CCC)OO(14706) CCC=CCC(O)C(O)CC(106) + C=CC(=CCC=CCC)O[O](14364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1439)+S(14706)=S(106)+S(14364) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
126102. CCC=CCC([O])C(O)CC(1589) + C=CC(=CCC=CCC)OO(14706) CCC=CCC(O)C(O)CC(106) + C=CC(=CCC=CCC)O[O](14364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1589)+S(14706)=S(106)+S(14364) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
126330. CC=CC(CC=CCC)OO(883) + C=CC(=CCC=CCC)O[O](14364) CC=CC(CC=CCC)O[O](301) + C=CC(=CCC=CCC)OO(14706) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(883)+S(14364)=S(301)+S(14706) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
126544. CCC=CCC=CC(C)OO(1163) + C=CC(=CCC=CCC)O[O](14364) CCC=CCC=CC(C)O[O](302) + C=CC(=CCC=CCC)OO(14706) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1163)+S(14364)=S(302)+S(14706) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
126959. [CH2]CC=CCC=CCC(13) + C=CC(=CCC=CCC)O[O](14364) C=CC=CCC=CCC(276) + C=CC(=CCC=CCC)OO(14706) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(13)+S(14364)=C9H14(276)+S(14706) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
127576. C=C[C]=CCC=CCC(10759) + C=CC(=CCC=CCC)OO(14706) C=CC=CCC=CCC(276) + C=CC(=CCC=CCC)O[O](14364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(10759)+S(14706)=C9H14(276)+S(14364) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
128482. CCC(O)C(=O)O[O](8951) + C=CC(=CCC=CCC)OO(14706) CCC(O)C(=O)OO(9092) + C=CC(=CCC=CCC)O[O](14364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(8951)+S(14706)=S(9092)+S(14364) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
131799. C=CC(CC)OO(1443) + C=C[C]=CCC=CCC(10759) [CH2]C=CCC(10) + C=CC(=CCC=CCC)OO(14706) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd) S(1443)+S(10759)=C5H9(10)+S(14706) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)
131952. C=CC(CC)OO(1443) + C=CC(=CCC=CCC)O[O](14364) C=CC(CC)O[O](657) + C=CC(=CCC=CCC)OO(14706) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1443)+S(14364)=S(657)+S(14706) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
149158. C=CC([O])CC(4452) + C=CC(=CCC=CCC)O[O](14364) C=CC(=O)CC(4939) + C=CC(=CCC=CCC)OO(14706) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(4452)+S(14364)=S(4939)+S(14706) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
186187. C=CC(=CCC=CCC)OO(14706) + CC=[C]C=O(22744) CC=CC=O(3218) + C=CC(=CCC=CCC)O[O](14364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO) S(14706)+S(22744)=S(3218)+S(14364) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)
235986. CCC=C[CH]C=CCC(12) + C=CC(=CCC=CCC)O[O](14364) C=CC(=CCC=CCC)OO(14706) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad) C9H15(12)+S(14364)=S(14706)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)
236206. CCC=C[CH]C=CCC(12) + C=CC(=CCC=CCC)O[O](14364) CC=CC=CC=CCC(239) + C=CC(=CCC=CCC)OO(14706) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad) C9H15(12)+S(14364)=C9H14(239)+S(14706) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)
360903. C=CC([O])CC(4452) + C=CC(=CCC=CCC)OO(14706) C=CC(O)CC(50) + C=CC(=CCC=CCC)O[O](14364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(4452)+S(14706)=C5H10O(50)+S(14364) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
369406. CCC=[C]CC=CCC(15) + C=CC(=CCC=CCC)O[O](14364) C=CC(=CCC=CCC)OO(14706) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad) C9H15(15)+S(14364)=S(14706)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)
396381. CC=C(C=O)OO(23663) + C=C[C]=CCC=CCC(10759) C=CC(=CCC=CCC)OO(14706) + CC=[C]C=O(22744) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CdsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CdsJ-Cd) S(23663)+S(10759)=S(14706)+S(22744) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CdsJ-Cd)
396536. CC=C(C=O)O[O](23456) + C=CC(=CCC=CCC)OO(14706) CC=C(C=O)OO(23663) + C=CC(=CCC=CCC)O[O](14364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(23456)+S(14706)=S(23663)+S(14364) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
399352. OH(2) + C=CC([O])=CCC=CCC(57653) C=CC(=CCC=CCC)OO(14706) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/OneDe)""")
! Template reaction: R_Recombination ! Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/OneDe) OH(2)+S(57653)=S(14706) 2.000e+13 0.000 0.000
Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/OneDe)
399678. CCC=CC[CH]C(O)CC(40) + C=CC(=CCC=CCC)OO(14706) CCC=CCC(O)C(O)CC(106) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH) C9H17O(40)+S(14706)=S(106)+S(57653) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)
399860. CC[CH]C(O)CC=CCC(41) + C=CC(=CCC=CCC)OO(14706) CCC=CCC(O)C(O)CC(106) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH) C9H17O(41)+S(14706)=S(106)+S(57653) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)
401689. CCC=CCC([O])C(O)CC(1589) + C=CC(=CCC=CCC)OO(14706) CCC=CCC(OO)C(O)CC(479) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(1589)+S(14706)=S(479)+S(57653) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
401947. [CH2]C=CCC(10) + C=CC(=CCC=CCC)OO(14706) C=CC(O)CC(50) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH) C5H9(10)+S(14706)=C5H10O(50)+S(57653) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)
402671. CCC=CCC(O)C([O])CC(1439) + C=CC(=CCC=CCC)OO(14706) CCC=CCC(O)C(CC)OO(672) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(1439)+S(14706)=S(672)+S(57653) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
406085. C=CC([O])CC(4452) + C=CC(=CCC=CCC)OO(14706) C=CC(CC)OO(1443) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(4452)+S(14706)=S(1443)+S(57653) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
406742. CC=CC([O])CC=CCC(2322) + C=CC(=CCC=CCC)OO(14706) CC=CC(CC=CCC)OO(883) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(2322)+S(14706)=S(883)+S(57653) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
410925. O2(3) + C=CC([O])=CCC=CCC(57653) C=CC(=O)C(CC=CCC)O[O](60212) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/OneDeC,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/OneDeC,O2_birad) O2(3)+S(57653)=S(60212) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/OneDeC,O2_birad)
414549. CC[CH]C(O)CC=CCC(41) + C=CC(=O)C(CC=CCC)OO(60703) CCC=CCC(O)C(CC)OO(672) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(41)+S(60703)=S(672)+S(57653) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
414788. CCC=CC[CH]C(O)CC(40) + C=CC(=O)C(CC=CCC)OO(60703) CCC=CCC(OO)C(O)CC(479) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(40)+S(60703)=S(479)+S(57653) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
421050. CC=CC(CC=CCC)OO(883) + C=CC([O])=CCC=CCC(57653) C[CH]C=CCC=CCC(8) + C=CC(=O)C(CC=CCC)OO(60703) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH) S(883)+S(57653)=C9H15(8)+S(60703) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)
421307. CCC=CCC=CC(C)OO(1163) + C=CC([O])=CCC=CCC(57653) C[CH]C=CCC=CCC(8) + C=CC(=O)C(CC=CCC)OO(60703) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH) S(1163)+S(57653)=C9H15(8)+S(60703) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)
423622. CCC(O)[C]=O(3215) + C=CC(=O)C(CC=CCC)OO(60703) CCC(O)C(=O)OO(9092) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ) S(3215)+S(60703)=S(9092)+S(57653) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)
424923. C=CC(CC)OO(1443) + C=CC([O])=CCC=CCC(57653) [CH2]C=CCC(10) + C=CC(=O)C(CC=CCC)OO(60703) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH) S(1443)+S(57653)=C5H9(10)+S(60703) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)
434431. CC=C(C=O)OO(23663) + C=CC([O])=CCC=CCC(57653) CC=[C]C=O(22744) + C=CC(=O)C(CC=CCC)OO(60703) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-COCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-COCsH) S(23663)+S(57653)=S(22744)+S(60703) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-COCsH)
434684. C=C[C]=CCC=CCC(10759) + C=CC(=O)C(CC=CCC)OO(60703) C=CC(=CCC=CCC)OO(14706) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd) S(10759)+S(60703)=S(14706)+S(57653) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)
435248. nonadiene(1) + C=CC(=O)C(CC=CCC)O[O](60212) C[CH]C=CCC=CCC(8) + C=CC(=O)C(CC=CCC)OO(60703) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(2.964e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) C9H16(1)+S(60212)=C9H15(8)+S(60703) 2.964e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
435249. nonadiene(1) + C=CC(=O)C(CC=CCC)O[O](60212) CCC=C[CH]C=CCC(12) + C=CC(=O)C(CC=CCC)OO(60703) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC) C9H16(1)+S(60212)=C9H15(12)+S(60703) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)
435250. [CH2]CC=CCC=CCC(13) + C=CC(=O)C(CC=CCC)OO(60703) nonadiene(1) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.7+4.3+4.8
Arrhenius(A=(7.98473e-07,'m^3/(mol*s)'), n=3.338, Ea=(4.86181,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H3/Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,OOC) C9H15(13)+S(60703)=C9H16(1)+S(60212) 7.985e-01 3.338 1.162
Exact match found for rate rule (C/H3/Cs,OOC)
435251. CC[C]=CCC=CCC(14) + C=CC(=O)C(CC=CCC)OO(60703) nonadiene(1) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(14)+S(60703)=C9H16(1)+S(60212) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
435252. CCC=[C]CC=CCC(15) + C=CC(=O)C(CC=CCC)OO(60703) nonadiene(1) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(15)+S(60703)=C9H16(1)+S(60212) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
436071. OH(2) + C=CC(=O)C(CC=CCC)OO(60703) O(39) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.4+6.7
Arrhenius(A=(0.0292058,'m^3/(mol*s)'), n=2.46667, Ea=(-3.01945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad) OH(2)+S(60703)=O(39)+S(60212) 2.921e+04 2.467 -0.722
Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)
436077. C[CH]C=CCC=CCC(8) + C=CC(=O)C(CC=CCC)O[O](60212) CC=CC=CC=CCC(239) + C=CC(=O)C(CC=CCC)OO(60703) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(8)+S(60212)=C9H14(239)+S(60703) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
436473. C[CH]C=CCC=CCC(8) + C=CC(=O)C(CC=CCC)O[O](60212) C=CC=CCC=CCC(276) + C=CC(=O)C(CC=CCC)OO(60703) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad) C9H15(8)+S(60212)=C9H14(276)+S(60703) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)
438351. CCC=CCC(O)C(CC)O[O](183) + C=CC(=O)C(CC=CCC)OO(60703) CCC=CCC(O)C(CC)OO(672) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(183)+S(60703)=S(672)+S(60212) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
438542. CCC=CCC(O[O])C(O)CC(108) + C=CC(=O)C(CC=CCC)OO(60703) CCC=CCC(OO)C(O)CC(479) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(108)+S(60703)=S(479)+S(60212) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
438559. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + C=CC(=O)C(CC=CCC)O[O](60212) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + C=CC(=O)C(CC=CCC)OO(60703) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(480)+S(60212)=S(1745)+S(60703) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
440191. CCC(O)[C]=O(3215) + C=CC(=O)C(CC=CCC)OO(60703) CCC(O)C=O(2286) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.2+5.0+5.6
Arrhenius(A=(9.569e-10,'m^3/(mol*s)'), n=4.45, Ea=(2.25936,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) S(3215)+S(60703)=S(2286)+S(60212) 9.569e-04 4.450 0.540
Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)
440444. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + C=CC(=O)C(CC=CCC)O[O](60212) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + C=CC(=O)C(CC=CCC)OO(60703) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(673)+S(60212)=S(3673)+S(60703) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
441121. CCC=CCC(O)C([O])CC(1439) + C=CC(=O)C(CC=CCC)O[O](60212) CCC=CCC(O)C(=O)CC(4416) + C=CC(=O)C(CC=CCC)OO(60703) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad) S(1439)+S(60212)=S(4416)+S(60703) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)
443475. CCC=CCC(O)C([O])CC(1439) + C=CC(=O)C(CC=CCC)OO(60703) CCC=CCC(O)C(O)CC(106) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1439)+S(60703)=S(106)+S(60212) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
443476. CCC=CCC([O])C(O)CC(1589) + C=CC(=O)C(CC=CCC)OO(60703) CCC=CCC(O)C(O)CC(106) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1589)+S(60703)=S(106)+S(60212) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
443694. CC=CC(CC=CCC)OO(883) + C=CC(=O)C(CC=CCC)O[O](60212) CC=CC(CC=CCC)O[O](301) + C=CC(=O)C(CC=CCC)OO(60703) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(883)+S(60212)=S(301)+S(60703) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
443904. CCC=CCC=CC(C)O[O](302) + C=CC(=O)C(CC=CCC)OO(60703) CCC=CCC=CC(C)OO(1163) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(302)+S(60703)=S(1163)+S(60212) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
444297. [CH2]CC=CCC=CCC(13) + C=CC(=O)C(CC=CCC)O[O](60212) C=CC=CCC=CCC(276) + C=CC(=O)C(CC=CCC)OO(60703) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(13)+S(60212)=C9H14(276)+S(60703) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
444906. C=C[C]=CCC=CCC(10759) + C=CC(=O)C(CC=CCC)OO(60703) C=CC=CCC=CCC(276) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(10759)+S(60703)=C9H14(276)+S(60212) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
445784. CCC(O)C(=O)O[O](8951) + C=CC(=O)C(CC=CCC)OO(60703) CCC(O)C(=O)OO(9092) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(8951)+S(60703)=S(9092)+S(60212) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
446891. C=CC(CC)O[O](657) + C=CC(=O)C(CC=CCC)OO(60703) C=CC(CC)OO(1443) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(657)+S(60703)=S(1443)+S(60212) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
447431. C=CC([O])CC(4452) + C=CC(=O)C(CC=CCC)O[O](60212) C=CC(=O)CC(4939) + C=CC(=O)C(CC=CCC)OO(60703) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(4452)+S(60212)=S(4939)+S(60703) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
449057. CC=[C]C=O(22744) + C=CC(=O)C(CC=CCC)OO(60703) CC=CC=O(3218) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO) S(22744)+S(60703)=S(3218)+S(60212) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)
450475. CCC=C[CH]C=CCC(12) + C=CC(=O)C(CC=CCC)O[O](60212) CCC=C=CC=CCC(27658) + C=CC(=O)C(CC=CCC)OO(60703) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad) C9H15(12)+S(60212)=S(27658)+S(60703) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)
450687. CCC=C[CH]C=CCC(12) + C=CC(=O)C(CC=CCC)O[O](60212) CC=CC=CC=CCC(239) + C=CC(=O)C(CC=CCC)OO(60703) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad) C9H15(12)+S(60212)=C9H14(239)+S(60703) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)
454140. C=CC([O])CC(4452) + C=CC(=O)C(CC=CCC)OO(60703) C=CC(O)CC(50) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(4452)+S(60703)=C5H10O(50)+S(60212) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
454157. CCC=[C]CC=CCC(15) + C=CC(=O)C(CC=CCC)O[O](60212) CCC=C=CC=CCC(27658) + C=CC(=O)C(CC=CCC)OO(60703) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad) C9H15(15)+S(60212)=S(27658)+S(60703) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)
454835. CC=C(C=O)O[O](23456) + C=CC(=O)C(CC=CCC)OO(60703) CC=C(C=O)OO(23663) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(23456)+S(60703)=S(23663)+S(60212) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
455061. C=CC(=CCC=CCC)O[O](14364) + C=CC(=O)C(CC=CCC)OO(60703) C=CC(=CCC=CCC)OO(14706) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(14364)+S(60703)=S(14706)+S(60212) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
260063. OH(2) + CCC=C=CC=CCC(27658) O(39) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.1
Arrhenius(A=(0.000236,'m^3/(mol*s)'), n=3.15, Ea=(-12.7528,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C/H2/OneDeC,O_pri_rad) for rate rule (C/H2/CdCs,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (C/H2/OneDeC,O_pri_rad) for rate rule (C/H2/CdCs,O_pri_rad) OH(2)+S(27658)=O(39)+S(31566) 2.360e+02 3.150 -3.048
Estimated using template (C/H2/OneDeC,O_pri_rad) for rate rule (C/H2/CdCs,O_pri_rad)
260564. C[CH]C=CCC=CCC(8) + CCC=C=CC=CCC(27658) nonadiene(1) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+2.1+3.7+4.7
Arrhenius(A=(0.00458,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,C_rad/H/CdCs)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,C_rad/H/CdCs) C9H15(8)+S(27658)=C9H16(1)+S(31566) 4.580e-03 4.340 11.700
Exact match found for rate rule (C/H2/CdCs,C_rad/H/CdCs)
260711. CCC=CCC(O[O])C(O)CC(108) + CCC=C=CC=CCC(27658) CCC=CCC(OO)C(O)CC(479) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(1.482e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) S(108)+S(27658)=S(479)+S(31566) 1.482e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
260862. CCC=CCC(O)C(CC)O[O](183) + CCC=C=CC=CCC(27658) CCC=CCC(O)C(CC)OO(672) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(1.482e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) S(183)+S(27658)=S(672)+S(31566) 1.482e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
261035. CC=CC(CC=CCC)O[O](301) + CCC=C=CC=CCC(27658) CC=CC(CC=CCC)OO(883) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(1.482e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) S(301)+S(27658)=S(883)+S(31566) 1.482e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
261206. CCC=CCC=CC(C)O[O](302) + CCC=C=CC=CCC(27658) CCC=CCC=CC(C)OO(1163) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(1.482e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) S(302)+S(27658)=S(1163)+S(31566) 1.482e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
261792. CCC=CCC([O])C(O)CC(1589) + CCC=C=CC=CCC(27658) CCC=CCC(O)C(O)CC(106) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC) S(1589)+S(27658)=S(106)+S(31566) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)
262150. C=CC(CC)O[O](657) + CCC=C=CC=CCC(27658) C=CC(CC)OO(1443) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(1.482e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) S(657)+S(27658)=S(1443)+S(31566) 1.482e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
262562. CCC=CCC(O)C([O])CC(1439) + CCC=C=CC=CCC(27658) CCC=CCC(O)C(O)CC(106) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC) S(1439)+S(27658)=S(106)+S(31566) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)
262584. CCC=CCC(O)C([O])CC(1439) + C[CH]C=C=CC=CCC(31566) CCC=CCC(O)C(=O)CC(4416) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdNd_Orad) S(1439)+S(31566)=S(4416)+S(27658) 2.560e+13 -0.350 0.000
Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdNd_Orad)
263652. CCC(O)[C]=O(3215) + CCC=C=CC=CCC(27658) CCC(O)C=O(2286) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.2+4.7+5.6
Arrhenius(A=(0.0122254,'m^3/(mol*s)'), n=2.765, Ea=(61.6512,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,CO_sec_rad) for rate rule (C/H2/CdCs,CO_rad/NonDe)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,CO_sec_rad) for rate rule (C/H2/CdCs,CO_rad/NonDe) S(3215)+S(27658)=S(2286)+S(31566) 1.223e+04 2.765 14.735
Estimated using template (C_sec,CO_sec_rad) for rate rule (C/H2/CdCs,CO_rad/NonDe)
263741. CCC(O)C(=O)O[O](8951) + CCC=C=CC=CCC(27658) CCC(O)C(=O)OO(9092) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(1.482e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) S(8951)+S(27658)=S(9092)+S(31566) 1.482e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
263904. [CH2]CC=CCC=CCC(13) + CCC=C=CC=CCC(27658) nonadiene(1) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.5+4.5+5.2
Arrhenius(A=(0.001806,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,C_rad/H2/Cs)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,C_rad/H2/Cs) C9H15(13)+S(27658)=C9H16(1)+S(31566) 1.806e-03 4.340 3.500
Exact match found for rate rule (C/H2/CdCs,C_rad/H2/Cs)
263929. [CH2]CC=CCC=CCC(13) + C[CH]C=C=CC=CCC(31566) C=CC=CCC=CCC(276) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad) C9H15(13)+S(31566)=C9H14(276)+S(27658) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)
263931. C[CH]C=CCC=CCC(8) + C[CH]C=C=CC=CCC(31566) C=CC=CCC=CCC(276) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+08,'m^3/(mol*s)'), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cmethyl_Rrad) for rate rule (C_rad/H/OneDeC,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cmethyl_Rrad) for rate rule (C_rad/H/OneDeC,Cmethyl_Csrad) C9H15(8)+S(31566)=C9H14(276)+S(27658) 6.330e+14 -0.700 0.000
Estimated using template (C_sec_rad,Cmethyl_Rrad) for rate rule (C_rad/H/OneDeC,Cmethyl_Csrad)
264617. C=C[C]=CCC=CCC(10759) + CCC=C=CC=CCC(27658) C=CC=CCC=CCC(276) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.5+4.7+5.5
Arrhenius(A=(0.00782,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,Cd_rad/Cd) S(10759)+S(27658)=C9H14(276)+S(31566) 7.820e-03 4.340 6.400
Exact match found for rate rule (C/H2/CdCs,Cd_rad/Cd)
264855. C=CC(=CCC=CCC)O[O](14364) + CCC=C=CC=CCC(27658) C=CC(=CCC=CCC)OO(14706) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(1.482e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) S(14364)+S(27658)=S(14706)+S(31566) 1.482e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
265226. C=CC([O])CC(4452) + CCC=C=CC=CCC(27658) C=CC(O)CC(50) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC) S(4452)+S(27658)=C5H10O(50)+S(31566) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)
265244. C=CC([O])CC(4452) + C[CH]C=C=CC=CCC(31566) C=CC(=O)CC(4939) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad) S(4452)+S(31566)=S(4939)+S(27658) 2.560e+13 -0.350 0.000
Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad)
265910. CCC=C=CC=CCC(27658) + CC=[C]C=O(22744) CC=CC=O(3218) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.4+5.3
Arrhenius(A=(6.12745e-09,'m^3/(mol*s)'), n=4.34, Ea=(32.9141,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C/H2/OneDe,Cd_rad/OneDe) for rate rule (C/H2/CdCs,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (C/H2/OneDe,Cd_rad/OneDe) for rate rule (C/H2/CdCs,Cd_rad/CO) S(27658)+S(22744)=S(3218)+S(31566) 6.127e-03 4.340 7.867
Estimated using template (C/H2/OneDe,Cd_rad/OneDe) for rate rule (C/H2/CdCs,Cd_rad/CO)
266064. CC=C(C=O)O[O](23456) + CCC=C=CC=CCC(27658) CC=C(C=O)OO(23663) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(1.482e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) S(23456)+S(27658)=S(23663)+S(31566) 1.482e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
266404. CC[C]=CCC=CCC(14) + CCC=C=CC=CCC(27658) nonadiene(1) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.3+5.9+6.4
Arrhenius(A=(0.00782,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,Cd_rad/NonDeC) C9H15(14)+S(27658)=C9H16(1)+S(31566) 7.820e-03 4.340 -1.600
Exact match found for rate rule (C/H2/CdCs,Cd_rad/NonDeC)
266491. nonadiene(1) + C[CH]C=C=CC=CCC(31566) CCC=C[CH]C=CCC(12) + CCC=C=CC=CCC(27658) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+2.9+4.2+4.9
Arrhenius(A=(0.001962,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,C_rad/H/CdCd)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,C_rad/H/CdCd) C9H16(1)+S(31566)=C9H15(12)+S(27658) 1.962e-03 4.340 6.300
Exact match found for rate rule (C/H2/CdCs,C_rad/H/CdCd)
266824. CCC=[C]CC=CCC(15) + C[CH]C=C=CC=CCC(31566) CCC=C=CC=CCC(27658) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Cdrad) C9H15(15)+S(31566)=S(27658)+S(27658) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Cdrad)
266825. CCC=C[CH]C=CCC(12) + C[CH]C=C=CC=CCC(31566) CCC=C=CC=CCC(27658) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.6+5.6+5.5
Arrhenius(A=(4.58e+06,'m^3/(mol*s)'), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cdpri_Rrad) for rate rule (C_rad/H/OneDeC,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cdpri_Rrad) for rate rule (C_rad/H/OneDeC,Cdpri_Csrad) C9H15(12)+S(31566)=S(27658)+S(27658) 4.580e+12 -0.350 -0.130
Estimated using template (C_sec_rad,Cdpri_Rrad) for rate rule (C_rad/H/OneDeC,Cdpri_Csrad)
266998. OH(2) + CC=CC=CC=CCC(239) O(39) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.11,'m^3/(mol*s)'), n=2, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_sec,O_pri_rad) for rate rule (Cd/H/Cd,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (Cd_sec,O_pri_rad) for rate rule (Cd/H/Cd,O_pri_rad) OH(2)+C9H14(239)=O(39)+S(31566) 1.110e+06 2.000 1.450
Estimated using template (Cd_sec,O_pri_rad) for rate rule (Cd/H/Cd,O_pri_rad)
267635. nonadiene(1) + C[CH]C=C=CC=CCC(31566) C[CH]C=CCC=CCC(8) + CC=CC=CC=CCC(239) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.8+5.0+5.8
Arrhenius(A=(0.01564,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/Cd,C_rad/H/CdCs)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/Cd,C_rad/H/CdCs) C9H16(1)+S(31566)=C9H15(8)+C9H14(239) 1.564e-02 4.340 6.400
Exact match found for rate rule (Cd/H/Cd,C_rad/H/CdCs)
267814. CCC=CCC(OO)C(O)CC(479) + C[CH]C=C=CC=CCC(31566) CCC=CCC(O[O])C(O)CC(108) + CC=CC=CC=CCC(239) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/Cd) S(479)+S(31566)=S(108)+C9H14(239) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/Cd)
268009. CCC=CCC(O)C(CC)OO(672) + C[CH]C=C=CC=CCC(31566) CCC=CCC(O)C(CC)O[O](183) + CC=CC=CC=CCC(239) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/Cd) S(672)+S(31566)=S(183)+C9H14(239) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (ROOH_sec,Cd_rad/Cd)
268224. CC=CC(CC=CCC)OO(883) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CC=CC(CC=CCC)O[O](301) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(883)+S(31566)=C9H14(239)+S(301) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
268441. CCC=CCC=CC(C)OO(1163) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CCC=CCC=CC(C)O[O](302) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(1163)+S(31566)=C9H14(239)+S(302) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
269199. CC=CC=CC=CCC(239) + CCC=CCC([O])C(O)CC(1589) CCC=CCC(O)C(O)CC(106) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.0+5.8+6.3
Arrhenius(A=(0.934729,'m^3/(mol*s)'), n=2.095, Ea=(23.1838,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC) C9H14(239)+S(1589)=S(106)+S(31566) 9.347e+05 2.095 5.541
Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)
269666. C=CC(CC)OO(1443) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + C=CC(CC)O[O](657) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(1443)+S(31566)=C9H14(239)+S(657) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
270182. CC=CC=CC=CCC(239) + CCC=CCC(O)C([O])CC(1439) CCC=CCC(O)C(O)CC(106) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.0+5.8+6.3
Arrhenius(A=(0.934729,'m^3/(mol*s)'), n=2.095, Ea=(23.1838,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC) C9H14(239)+S(1439)=S(106)+S(31566) 9.347e+05 2.095 5.541
Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)
270243. CCC=CCC(O)C([O])CC(1439) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdNd_Orad) S(1439)+S(31566)=C9H14(239)+S(4416) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdNd_Orad)
271602. CCC(O)C=O(2286) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CCC(O)[C]=O(3215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.6+5.5+6.1
Arrhenius(A=(0.00271,'m^3/(mol*s)'), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_H,Cd_rad) for rate rule (CO/H/Cs\Cs|Cs,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (CO_H,Cd_rad) for rate rule (CO/H/Cs\Cs|Cs,Cd_rad/Cd) S(2286)+S(31566)=C9H14(239)+S(3215) 2.710e+03 2.810 5.860
Estimated using template (CO_H,Cd_rad) for rate rule (CO/H/Cs\Cs|Cs,Cd_rad/Cd)
271713. CCC(O)C(=O)OO(9092) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CCC(O)C(=O)O[O](8951) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(9092)+S(31566)=C9H14(239)+S(8951) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
271914. [CH2]CC=CCC=CCC(13) + CC=CC=CC=CCC(239) nonadiene(1) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.1+3.5+4.4
Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/Cd,C_rad/H2/Cs)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/Cd,C_rad/H2/Cs) C9H15(13)+C9H14(239)=C9H16(1)+S(31566) 1.480e-03 4.340 9.700
Exact match found for rate rule (Cd/H/Cd,C_rad/H2/Cs)
271990. [CH2]CC=CCC=CCC(13) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad) C9H15(13)+S(31566)=C9H14(239)+C9H14(276) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)
271992. C[CH]C=CCC=CCC(8) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.8+6.8
Arrhenius(A=(1.93789e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cmethyl_Csrad) C9H15(8)+S(31566)=C9H14(239)+C9H14(276) 1.938e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cmethyl_Csrad)
272862. CC=CC=CC=CCC(239) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.2+3.8+4.7
Arrhenius(A=(0.0043,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/Cd,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/Cd,Cd_rad/Cd) C9H14(239)+S(10759)=C9H14(276)+S(31566) 4.300e-03 4.340 11.300
Exact match found for rate rule (Cd/H/Cd,Cd_rad/Cd)
273152. C=CC(=CCC=CCC)OO(14706) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + C=CC(=CCC=CCC)O[O](14364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(14706)+S(31566)=C9H14(239)+S(14364) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
273634. CC=CC=CC=CCC(239) + C=CC([O])CC(4452) C=CC(O)CC(50) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.0+5.8+6.3
Arrhenius(A=(0.934729,'m^3/(mol*s)'), n=2.095, Ea=(23.1838,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC) C9H14(239)+S(4452)=C5H10O(50)+S(31566) 9.347e+05 2.095 5.541
Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)
273685. C=CC([O])CC(4452) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad) S(4452)+S(31566)=C9H14(239)+S(4939) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)
274503. CC=CC=O(3218) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CC=[C]C=O(22744) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+2.0+3.7+4.7
Arrhenius(A=(5.63443e-09,'m^3/(mol*s)'), n=4.34, Ea=(52.5789,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd/H/OneDe,Cd_rad/OneDe) for rate rule (Cd/H/CO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (Cd/H/OneDe,Cd_rad/OneDe) for rate rule (Cd/H/CO,Cd_rad/Cd) S(3218)+S(31566)=C9H14(239)+S(22744) 5.634e-03 4.340 12.567
Estimated using template (Cd/H/OneDe,Cd_rad/OneDe) for rate rule (Cd/H/CO,Cd_rad/Cd)
274683. CC=C(C=O)OO(23663) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CC=C(C=O)O[O](23456) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(23663)+S(31566)=C9H14(239)+S(23456) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
275109. CC[C]=CCC=CCC(14) + CC=CC=CC=CCC(239) nonadiene(1) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.6
Arrhenius(A=(0.00642,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/Cd,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/Cd,Cd_rad/NonDeC) C9H15(14)+C9H14(239)=C9H16(1)+S(31566) 6.420e-03 4.340 4.500
Exact match found for rate rule (Cd/H/Cd,Cd_rad/NonDeC)
275216. nonadiene(1) + C[CH]C=C=CC=CCC(31566) CCC=C[CH]C=CCC(12) + CC=CC=CC=CCC(239) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.0+5.1+5.8
Arrhenius(A=(0.01054,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/Cd,C_rad/H/CdCd)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/Cd,C_rad/H/CdCd) C9H16(1)+S(31566)=C9H15(12)+C9H14(239) 1.054e-02 4.340 4.800
Exact match found for rate rule (Cd/H/Cd,C_rad/H/CdCd)
275674. CCC=[C]CC=CCC(15) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Cdrad) C9H15(15)+S(31566)=C9H14(239)+S(27658) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Cdrad)
275675. CCC=C[CH]C=CCC(12) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cdpri_Csrad) C9H15(12)+S(31566)=C9H14(239)+S(27658) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,Cdpri_Csrad)
275714. C[CH]C=CCC=CCC(8) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad) C9H15(8)+S(31566)=C9H14(239)+S(27658) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)
275810. CCC=C[CH]C=CCC(12) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/Nd_Csrad) C9H15(12)+S(31566)=C9H14(239)+C9H14(239) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/Nd_Csrad)
275814. C[CH]C=CCC=CCC(8) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad) C9H15(8)+S(31566)=C9H14(239)+C9H14(239) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)
288100. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + C[CH]C=C=CC=CCC(31566) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad) S(673)+S(31566)=S(3673)+S(27658) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)
288313. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad) S(673)+S(31566)=C9H14(239)+S(3673) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)
300817. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + C[CH]C=C=CC=CCC(31566) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad) S(480)+S(31566)=S(1745)+S(27658) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)
301030. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad) S(480)+S(31566)=C9H14(239)+S(1745) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)
372725. CCC=[C]CC=CCC(15) + CCC=C=CC=CCC(27658) nonadiene(1) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.3+5.9+6.4
Arrhenius(A=(0.00782,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,Cd_rad/NonDeC) C9H15(15)+S(27658)=C9H16(1)+S(31566) 7.820e-03 4.340 -1.600
Exact match found for rate rule (C/H2/CdCs,Cd_rad/NonDeC)
372875. CCC=[C]CC=CCC(15) + CC=CC=CC=CCC(239) nonadiene(1) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.6
Arrhenius(A=(0.00642,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (Cd/H/Cd,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/Cd,Cd_rad/NonDeC) C9H15(15)+C9H14(239)=C9H16(1)+S(31566) 6.420e-03 4.340 4.500
Exact match found for rate rule (Cd/H/Cd,Cd_rad/NonDeC)
451632. CCC=C=CC=CCC(27658) + C=CC(=O)C(CC=CCC)O[O](60212) C[CH]C=C=CC=CCC(31566) + C=CC(=O)C(CC=CCC)OO(60703) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(1.482e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) S(27658)+S(60212)=S(31566)+S(60703) 1.482e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
451858. C[CH]C=C=CC=CCC(31566) + C=CC(=O)C(CC=CCC)OO(60703) CC=CC=CC=CCC(239) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(31566)+S(60703)=C9H14(239)+S(60212) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
484997. CCC=C=CC=CCC(27658) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.5+4.7+5.5
Arrhenius(A=(0.00782,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,Cd_rad/Cd) S(27658)+S(31566)=C9H14(239)+S(31566) 7.820e-03 4.340 6.400
Exact match found for rate rule (C/H2/CdCs,Cd_rad/Cd)
467725. O2(3) + C[CH]C=C=CC=CCC(31566) CC=CC(=CC=CCC)O[O](68087) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (Cd_rad/Cd,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (Cd_rad/Cd,O2_birad) O2(3)+S(31566)=S(68087) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (Cd_rad/Cd,O2_birad)
470875. CC[CH]C(O)CC=CCC(41) + CC=CC(=CC=CCC)OO(68419) CCC=CCC(O)C(CC)OO(672) + C[CH]C=C=CC=CCC(31566) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH) C9H17O(41)+S(68419)=S(672)+S(31566) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH)
471083. CCC=CC[CH]C(O)CC(40) + CC=CC(=CC=CCC)OO(68419) CCC=CCC(OO)C(O)CC(479) + C[CH]C=C=CC=CCC(31566) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH) C9H17O(40)+S(68419)=S(479)+S(31566) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CsJ-CsCsH)
476574. CC=CC(CC=CCC)OO(883) + C[CH]C=C=CC=CCC(31566) C[CH]C=CCC=CCC(8) + CC=CC(=CC=CCC)OO(68419) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd) S(883)+S(31566)=C9H15(8)+S(68419) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)
476800. CCC=CCC=CC(C)OO(1163) + C[CH]C=C=CC=CCC(31566) C[CH]C=CCC=CCC(8) + CC=CC(=CC=CCC)OO(68419) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd) S(1163)+S(31566)=C9H15(8)+S(68419) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)
478822. CCC(O)[C]=O(3215) + CC=CC(=CC=CCC)OO(68419) CCC(O)C(=O)OO(9092) + C[CH]C=C=CC=CCC(31566) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ) S(3215)+S(68419)=S(9092)+S(31566) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ)
479980. C=CC(CC)OO(1443) + C[CH]C=C=CC=CCC(31566) [CH2]C=CCC(10) + CC=CC(=CC=CCC)OO(68419) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd) S(1443)+S(31566)=C5H9(10)+S(68419) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)
488410. CC=C(C=O)OO(23663) + C[CH]C=C=CC=CCC(31566) CC=[C]C=O(22744) + CC=CC(=CC=CCC)OO(68419) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CdsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CdsJ-Cd) S(23663)+S(31566)=S(22744)+S(68419) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CdsJ-Cd)
488629. C=CC(=CCC=CCC)OO(14706) + C[CH]C=C=CC=CCC(31566) C=C[C]=CCC=CCC(10759) + CC=CC(=CC=CCC)OO(68419) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CdsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CdsJ-Cd) S(14706)+S(31566)=S(10759)+S(68419) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CdsJ-Cd)
489962. C[CH]C=C=CC=CCC(31566) + C=CC(=O)C(CC=CCC)OO(60703) C=CC([O])=CCC=CCC(57653) + CC=CC(=CC=CCC)OO(68419) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd) S(31566)+S(60703)=S(57653)+S(68419) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)
490428. nonadiene(1) + CC=CC(=CC=CCC)O[O](68087) C[CH]C=CCC=CCC(8) + CC=CC(=CC=CCC)OO(68419) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(2.964e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) C9H16(1)+S(68087)=C9H15(8)+S(68419) 2.964e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
490429. nonadiene(1) + CC=CC(=CC=CCC)O[O](68087) CCC=C[CH]C=CCC(12) + CC=CC(=CC=CCC)OO(68419) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC) C9H16(1)+S(68087)=C9H15(12)+S(68419) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)
490430. [CH2]CC=CCC=CCC(13) + CC=CC(=CC=CCC)OO(68419) nonadiene(1) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.7+4.3+4.8
Arrhenius(A=(7.98473e-07,'m^3/(mol*s)'), n=3.338, Ea=(4.86181,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H3/Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,OOC) C9H15(13)+S(68419)=C9H16(1)+S(68087) 7.985e-01 3.338 1.162
Exact match found for rate rule (C/H3/Cs,OOC)
490431. CC[C]=CCC=CCC(14) + CC=CC(=CC=CCC)OO(68419) nonadiene(1) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(14)+S(68419)=C9H16(1)+S(68087) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
490432. CCC=[C]CC=CCC(15) + CC=CC(=CC=CCC)OO(68419) nonadiene(1) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(15)+S(68419)=C9H16(1)+S(68087) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
491287. OH(2) + CC=CC(=CC=CCC)OO(68419) O(39) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.4+6.7
Arrhenius(A=(0.0292058,'m^3/(mol*s)'), n=2.46667, Ea=(-3.01945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad) OH(2)+S(68419)=O(39)+S(68087) 2.921e+04 2.467 -0.722
Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)
491295. C[CH]C=CCC=CCC(8) + CC=CC(=CC=CCC)O[O](68087) CC=CC=CC=CCC(239) + CC=CC(=CC=CCC)OO(68419) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(8)+S(68087)=C9H14(239)+S(68419) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
491711. C[CH]C=CCC=CCC(8) + CC=CC(=CC=CCC)O[O](68087) C=CC=CCC=CCC(276) + CC=CC(=CC=CCC)OO(68419) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad) C9H15(8)+S(68087)=C9H14(276)+S(68419) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)
493667. CCC=CCC(O)C(CC)O[O](183) + CC=CC(=CC=CCC)OO(68419) CCC=CCC(O)C(CC)OO(672) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(183)+S(68419)=S(672)+S(68087) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
493866. CCC=CCC(O[O])C(O)CC(108) + CC=CC(=CC=CCC)OO(68419) CCC=CCC(OO)C(O)CC(479) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(108)+S(68419)=S(479)+S(68087) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
493891. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + CC=CC(=CC=CCC)O[O](68087) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + CC=CC(=CC=CCC)OO(68419) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(480)+S(68087)=S(1745)+S(68419) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
495587. CCC(O)[C]=O(3215) + CC=CC(=CC=CCC)OO(68419) CCC(O)C=O(2286) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.2+5.0+5.6
Arrhenius(A=(9.569e-10,'m^3/(mol*s)'), n=4.45, Ea=(2.25936,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) S(3215)+S(68419)=S(2286)+S(68087) 9.569e-04 4.450 0.540
Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)
495854. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CC=CC(=CC=CCC)O[O](68087) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + CC=CC(=CC=CCC)OO(68419) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(673)+S(68087)=S(3673)+S(68419) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
496555. CCC=CCC(O)C([O])CC(1439) + CC=CC(=CC=CCC)O[O](68087) CCC=CCC(O)C(=O)CC(4416) + CC=CC(=CC=CCC)OO(68419) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad) S(1439)+S(68087)=S(4416)+S(68419) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)
498991. CCC=CCC(O)C([O])CC(1439) + CC=CC(=CC=CCC)OO(68419) CCC=CCC(O)C(O)CC(106) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1439)+S(68419)=S(106)+S(68087) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
498992. CCC=CCC([O])C(O)CC(1589) + CC=CC(=CC=CCC)OO(68419) CCC=CCC(O)C(O)CC(106) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1589)+S(68419)=S(106)+S(68087) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
499222. CC=CC(CC=CCC)OO(883) + CC=CC(=CC=CCC)O[O](68087) CC=CC(CC=CCC)O[O](301) + CC=CC(=CC=CCC)OO(68419) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(883)+S(68087)=S(301)+S(68419) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
499440. CCC=CCC=CC(C)OO(1163) + CC=CC(=CC=CCC)O[O](68087) CCC=CCC=CC(C)O[O](302) + CC=CC(=CC=CCC)OO(68419) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1163)+S(68087)=S(302)+S(68419) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
499859. [CH2]CC=CCC=CCC(13) + CC=CC(=CC=CCC)O[O](68087) C=CC=CCC=CCC(276) + CC=CC(=CC=CCC)OO(68419) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(13)+S(68087)=C9H14(276)+S(68419) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
500484. C=C[C]=CCC=CCC(10759) + CC=CC(=CC=CCC)OO(68419) C=CC=CCC=CCC(276) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(10759)+S(68419)=C9H14(276)+S(68087) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
501408. CCC(O)C(=O)O[O](8951) + CC=CC(=CC=CCC)OO(68419) CCC(O)C(=O)OO(9092) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(8951)+S(68419)=S(9092)+S(68087) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
502565. C=CC(CC)OO(1443) + CC=CC(=CC=CCC)O[O](68087) C=CC(CC)O[O](657) + CC=CC(=CC=CCC)OO(68419) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1443)+S(68087)=S(657)+S(68419) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
503125. C=CC([O])CC(4452) + CC=CC(=CC=CCC)O[O](68087) C=CC(=O)CC(4939) + CC=CC(=CC=CCC)OO(68419) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(4452)+S(68087)=S(4939)+S(68419) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
504803. CC=[C]C=O(22744) + CC=CC(=CC=CCC)OO(68419) CC=CC=O(3218) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO) S(22744)+S(68419)=S(3218)+S(68087) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)
506259. CCC=C[CH]C=CCC(12) + CC=CC(=CC=CCC)O[O](68087) CCC=C=CC=CCC(27658) + CC=CC(=CC=CCC)OO(68419) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad) C9H15(12)+S(68087)=S(27658)+S(68419) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)
506483. CCC=C[CH]C=CCC(12) + CC=CC(=CC=CCC)O[O](68087) CC=CC=CC=CCC(239) + CC=CC(=CC=CCC)OO(68419) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad) C9H15(12)+S(68087)=C9H14(239)+S(68419) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)
507468. CCC=C=CC=CCC(27658) + CC=CC(=CC=CCC)O[O](68087) C[CH]C=C=CC=CCC(31566) + CC=CC(=CC=CCC)OO(68419) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(1.482e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) S(27658)+S(68087)=S(31566)+S(68419) 1.482e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
507698. C[CH]C=C=CC=CCC(31566) + CC=CC(=CC=CCC)OO(68419) CC=CC=CC=CCC(239) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(31566)+S(68419)=C9H14(239)+S(68087) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
510103. C=CC([O])CC(4452) + CC=CC(=CC=CCC)OO(68419) C=CC(O)CC(50) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(4452)+S(68419)=C5H10O(50)+S(68087) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
510128. CCC=[C]CC=CCC(15) + CC=CC(=CC=CCC)O[O](68087) CCC=C=CC=CCC(27658) + CC=CC(=CC=CCC)OO(68419) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad) C9H15(15)+S(68087)=S(27658)+S(68419) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)
510814. CC=C(C=O)O[O](23456) + CC=CC(=CC=CCC)OO(68419) CC=C(C=O)OO(23663) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(23456)+S(68419)=S(23663)+S(68087) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
511044. C=CC(=CCC=CCC)O[O](14364) + CC=CC(=CC=CCC)OO(68419) C=CC(=CCC=CCC)OO(14706) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(14364)+S(68419)=S(14706)+S(68087) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
512381. C=CC(=O)C(CC=CCC)OO(60703) + CC=CC(=CC=CCC)O[O](68087) C=CC(=O)C(CC=CCC)O[O](60212) + CC=CC(=CC=CCC)OO(68419) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(60703)+S(68087)=S(60212)+S(68419) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
513212. OH(2) + CC=CC([O])=CC=CCC(73769) CC=CC(=CC=CCC)OO(68419) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/OneDe)""")
! Template reaction: R_Recombination ! Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/OneDe) OH(2)+S(73769)=S(68419) 2.000e+13 0.000 0.000
Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/OneDe)
513538. CCC=CC[CH]C(O)CC(40) + CC=CC(=CC=CCC)OO(68419) CCC=CCC(O)C(O)CC(106) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH) C9H17O(40)+S(68419)=S(106)+S(73769) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)
513722. CC[CH]C(O)CC=CCC(41) + CC=CC(=CC=CCC)OO(68419) CCC=CCC(O)C(O)CC(106) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH) C9H17O(41)+S(68419)=S(106)+S(73769) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)
515578. CCC=CCC([O])C(O)CC(1589) + CC=CC(=CC=CCC)OO(68419) CCC=CCC(OO)C(O)CC(479) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(1589)+S(68419)=S(479)+S(73769) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
515843. [CH2]C=CCC(10) + CC=CC(=CC=CCC)OO(68419) C=CC(O)CC(50) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH) C5H9(10)+S(68419)=C5H10O(50)+S(73769) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)
516574. CCC=CCC(O)C([O])CC(1439) + CC=CC(=CC=CCC)OO(68419) CCC=CCC(O)C(CC)OO(672) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(1439)+S(68419)=S(672)+S(73769) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
520049. C=CC([O])CC(4452) + CC=CC(=CC=CCC)OO(68419) C=CC(CC)OO(1443) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(4452)+S(68419)=S(1443)+S(73769) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
520716. CC=CC([O])CC=CCC(2322) + CC=CC(=CC=CCC)OO(68419) CC=CC(CC=CCC)OO(883) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(2322)+S(68419)=S(883)+S(73769) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
525128. C=CC([O])=CCC=CCC(57653) + CC=CC(=CC=CCC)OO(68419) C=CC(=CCC=CCC)OO(14706) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cd) S(57653)+S(68419)=S(14706)+S(73769) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cd)
526478. O2(3) + CC=CC([O])=CC=CCC(73769) CC=CC(=O)C=CC(CC)O[O](76882) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCs,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCs,O2_birad) O2(3)+S(73769)=S(76882) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/CdCs,O2_birad)
526481. O2(3) + CC=CC([O])=CC=CCC(73769) CC=CC(=O)C(C=CCC)O[O](76883) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/TwoDe,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/TwoDe,O2_birad) O2(3)+S(73769)=S(76883) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/TwoDe,O2_birad)
530622. CC[CH]C(O)CC=CCC(41) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CCC(O)C(CC)OO(672) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(41)+S(77472)=S(672)+S(73769) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
530904. CCC=CC[CH]C(O)CC(40) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CCC(OO)C(O)CC(479) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(40)+S(77472)=S(479)+S(73769) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
538177. C[CH]C=CCC=CCC(8) + CC=CC(=O)C=CC(CC)OO(77472) CC=CC(CC=CCC)OO(883) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) C9H15(8)+S(77472)=S(883)+S(73769) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
538476. C[CH]C=CCC=CCC(8) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CCC=CC(C)OO(1163) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) C9H15(8)+S(77472)=S(1163)+S(73769) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
541154. CCC(O)[C]=O(3215) + CC=CC(=O)C=CC(CC)OO(77472) CCC(O)C(=O)OO(9092) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ) S(3215)+S(77472)=S(9092)+S(73769) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)
542642. C=CC(CC)OO(1443) + CC=CC([O])=CC=CCC(73769) [CH2]C=CCC(10) + CC=CC(=O)C=CC(CC)OO(77472) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) S(1443)+S(73769)=C5H9(10)+S(77472) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
553566. CC=[C]C=O(22744) + CC=CC(=O)C=CC(CC)OO(77472) CC=C(C=O)OO(23663) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-CO)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-CO) S(22744)+S(77472)=S(23663)+S(73769) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-CO)
553839. C=C[C]=CCC=CCC(10759) + CC=CC(=O)C=CC(CC)OO(77472) C=CC(=CCC=CCC)OO(14706) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd) S(10759)+S(77472)=S(14706)+S(73769) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)
555558. C=CC([O])=CCC=CCC(57653) + CC=CC(=O)C=CC(CC)OO(77472) C=CC(=O)C(CC=CCC)OO(60703) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH) S(57653)+S(77472)=S(60703)+S(73769) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)
557209. C[CH]C=C=CC=CCC(31566) + CC=CC(=O)C=CC(CC)OO(77472) CC=CC(=CC=CCC)OO(68419) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd) S(31566)+S(77472)=S(68419)+S(73769) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)
557900. nonadiene(1) + CC=CC(=O)C=CC(CC)O[O](76882) C[CH]C=CCC=CCC(8) + CC=CC(=O)C=CC(CC)OO(77472) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(2.964e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) C9H16(1)+S(76882)=C9H15(8)+S(77472) 2.964e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
557901. nonadiene(1) + CC=CC(=O)C=CC(CC)O[O](76882) CCC=C[CH]C=CCC(12) + CC=CC(=O)C=CC(CC)OO(77472) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC) C9H16(1)+S(76882)=C9H15(12)+S(77472) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)
557902. [CH2]CC=CCC=CCC(13) + CC=CC(=O)C=CC(CC)OO(77472) nonadiene(1) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.7+4.3+4.8
Arrhenius(A=(7.98473e-07,'m^3/(mol*s)'), n=3.338, Ea=(4.86181,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H3/Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,OOC) C9H15(13)+S(77472)=C9H16(1)+S(76882) 7.985e-01 3.338 1.162
Exact match found for rate rule (C/H3/Cs,OOC)
557903. CC[C]=CCC=CCC(14) + CC=CC(=O)C=CC(CC)OO(77472) nonadiene(1) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(14)+S(77472)=C9H16(1)+S(76882) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
557904. CCC=[C]CC=CCC(15) + CC=CC(=O)C=CC(CC)OO(77472) nonadiene(1) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(15)+S(77472)=C9H16(1)+S(76882) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
558723. OH(2) + CC=CC(=O)C=CC(CC)OO(77472) O(39) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.4+6.7
Arrhenius(A=(0.0292058,'m^3/(mol*s)'), n=2.46667, Ea=(-3.01945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad) OH(2)+S(77472)=O(39)+S(76882) 2.921e+04 2.467 -0.722
Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)
558729. C[CH]C=CCC=CCC(8) + CC=CC(=O)C=CC(CC)O[O](76882) CC=CC=CC=CCC(239) + CC=CC(=O)C=CC(CC)OO(77472) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(8)+S(76882)=C9H14(239)+S(77472) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
559125. C[CH]C=CCC=CCC(8) + CC=CC(=O)C=CC(CC)O[O](76882) C=CC=CCC=CCC(276) + CC=CC(=O)C=CC(CC)OO(77472) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad) C9H15(8)+S(76882)=C9H14(276)+S(77472) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)
561003. CCC=CCC(O)C(CC)O[O](183) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CCC(O)C(CC)OO(672) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(183)+S(77472)=S(672)+S(76882) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
561194. CCC=CCC(O[O])C(O)CC(108) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CCC(OO)C(O)CC(479) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(108)+S(77472)=S(479)+S(76882) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
561211. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + CC=CC(=O)C=CC(CC)O[O](76882) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + CC=CC(=O)C=CC(CC)OO(77472) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(480)+S(76882)=S(1745)+S(77472) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
562843. CCC(O)[C]=O(3215) + CC=CC(=O)C=CC(CC)OO(77472) CCC(O)C=O(2286) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.2+5.0+5.6
Arrhenius(A=(9.569e-10,'m^3/(mol*s)'), n=4.45, Ea=(2.25936,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) S(3215)+S(77472)=S(2286)+S(76882) 9.569e-04 4.450 0.540
Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)
563096. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CC=CC(=O)C=CC(CC)O[O](76882) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + CC=CC(=O)C=CC(CC)OO(77472) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(673)+S(76882)=S(3673)+S(77472) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
563773. CCC=CCC(O)C([O])CC(1439) + CC=CC(=O)C=CC(CC)O[O](76882) CCC=CCC(O)C(=O)CC(4416) + CC=CC(=O)C=CC(CC)OO(77472) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad) S(1439)+S(76882)=S(4416)+S(77472) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)
566127. CCC=CCC(O)C([O])CC(1439) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CCC(O)C(O)CC(106) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1439)+S(77472)=S(106)+S(76882) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
566128. CCC=CCC([O])C(O)CC(1589) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CCC(O)C(O)CC(106) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1589)+S(77472)=S(106)+S(76882) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
566346. CC=CC(CC=CCC)O[O](301) + CC=CC(=O)C=CC(CC)OO(77472) CC=CC(CC=CCC)OO(883) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(301)+S(77472)=S(883)+S(76882) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
566556. CCC=CCC=CC(C)O[O](302) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CCC=CC(C)OO(1163) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(302)+S(77472)=S(1163)+S(76882) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
566949. [CH2]CC=CCC=CCC(13) + CC=CC(=O)C=CC(CC)O[O](76882) C=CC=CCC=CCC(276) + CC=CC(=O)C=CC(CC)OO(77472) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(13)+S(76882)=C9H14(276)+S(77472) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
567558. C=C[C]=CCC=CCC(10759) + CC=CC(=O)C=CC(CC)OO(77472) C=CC=CCC=CCC(276) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(10759)+S(77472)=C9H14(276)+S(76882) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
568436. CCC(O)C(=O)O[O](8951) + CC=CC(=O)C=CC(CC)OO(77472) CCC(O)C(=O)OO(9092) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(8951)+S(77472)=S(9092)+S(76882) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
569543. C=CC(CC)O[O](657) + CC=CC(=O)C=CC(CC)OO(77472) C=CC(CC)OO(1443) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(657)+S(77472)=S(1443)+S(76882) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
570083. C=CC([O])CC(4452) + CC=CC(=O)C=CC(CC)O[O](76882) C=CC(=O)CC(4939) + CC=CC(=O)C=CC(CC)OO(77472) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(4452)+S(76882)=S(4939)+S(77472) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
571709. CC=[C]C=O(22744) + CC=CC(=O)C=CC(CC)OO(77472) CC=CC=O(3218) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO) S(22744)+S(77472)=S(3218)+S(76882) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)
573127. CCC=C[CH]C=CCC(12) + CC=CC(=O)C=CC(CC)O[O](76882) CCC=C=CC=CCC(27658) + CC=CC(=O)C=CC(CC)OO(77472) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad) C9H15(12)+S(76882)=S(27658)+S(77472) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)
573339. CCC=C[CH]C=CCC(12) + CC=CC(=O)C=CC(CC)O[O](76882) CC=CC=CC=CCC(239) + CC=CC(=O)C=CC(CC)OO(77472) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad) C9H15(12)+S(76882)=C9H14(239)+S(77472) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)
574284. CCC=C=CC=CCC(27658) + CC=CC(=O)C=CC(CC)O[O](76882) C[CH]C=C=CC=CCC(31566) + CC=CC(=O)C=CC(CC)OO(77472) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(1.482e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) S(27658)+S(76882)=S(31566)+S(77472) 1.482e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
574510. C[CH]C=C=CC=CCC(31566) + CC=CC(=O)C=CC(CC)OO(77472) CC=CC=CC=CCC(239) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(31566)+S(77472)=C9H14(239)+S(76882) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
576792. C=CC([O])CC(4452) + CC=CC(=O)C=CC(CC)OO(77472) C=CC(O)CC(50) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(4452)+S(77472)=C5H10O(50)+S(76882) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
576809. CCC=[C]CC=CCC(15) + CC=CC(=O)C=CC(CC)O[O](76882) CCC=C=CC=CCC(27658) + CC=CC(=O)C=CC(CC)OO(77472) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad) C9H15(15)+S(76882)=S(27658)+S(77472) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)
577487. CC=C(C=O)O[O](23456) + CC=CC(=O)C=CC(CC)OO(77472) CC=C(C=O)OO(23663) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(23456)+S(77472)=S(23663)+S(76882) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
577713. C=CC(=CCC=CCC)O[O](14364) + CC=CC(=O)C=CC(CC)OO(77472) C=CC(=CCC=CCC)OO(14706) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(14364)+S(77472)=S(14706)+S(76882) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
578990. C=CC(=O)C(CC=CCC)O[O](60212) + CC=CC(=O)C=CC(CC)OO(77472) C=CC(=O)C(CC=CCC)OO(60703) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(60212)+S(77472)=S(60703)+S(76882) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
580206. CC=CC(=O)C=CC(CC)OO(77472) + CC=CC(=CC=CCC)O[O](68087) CC=CC(=O)C=CC(CC)O[O](76882) + CC=CC(=CC=CCC)OO(68419) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(77472)+S(68087)=S(76882)+S(68419) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
392942. OH(2) + CC=C([O])C=O(56378) CC=C(C=O)OO(23663) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/OneDe)""")
! Template reaction: R_Recombination ! Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/OneDe) OH(2)+S(56378)=S(23663) 2.000e+13 0.000 0.000
Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/OneDe)
393120. CCC=CC[CH]C(O)CC(40) + CC=C(C=O)OO(23663) CCC=CCC(O)C(O)CC(106) + CC=C([O])C=O(56378) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH) C9H17O(40)+S(23663)=S(106)+S(56378) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)
393227. CC[CH]C(O)CC=CCC(41) + CC=C(C=O)OO(23663) CCC=CCC(O)C(O)CC(106) + CC=C([O])C=O(56378) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH) C9H17O(41)+S(23663)=S(106)+S(56378) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)
394280. CCC=CCC([O])C(O)CC(1589) + CC=C(C=O)OO(23663) CCC=CCC(OO)C(O)CC(479) + CC=C([O])C=O(56378) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(1589)+S(23663)=S(479)+S(56378) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
394428. [CH2]C=CCC(10) + CC=C(C=O)OO(23663) C=CC(O)CC(50) + CC=C([O])C=O(56378) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH) C5H9(10)+S(23663)=C5H10O(50)+S(56378) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)
394852. CCC=CCC(O)C([O])CC(1439) + CC=C(C=O)OO(23663) CCC=CCC(O)C(CC)OO(672) + CC=C([O])C=O(56378) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(1439)+S(23663)=S(672)+S(56378) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
396818. C=CC([O])CC(4452) + CC=C(C=O)OO(23663) C=CC(CC)OO(1443) + CC=C([O])C=O(56378) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(4452)+S(23663)=S(1443)+S(56378) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
397199. CC=CC([O])CC=CCC(2322) + CC=C(C=O)OO(23663) CC=CC(CC=CCC)OO(883) + CC=C([O])C=O(56378) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(2322)+S(23663)=S(883)+S(56378) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
434470. C=CC(=CCC=CCC)OO(14706) + CC=C([O])C=O(56378) CC=C(C=O)OO(23663) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cd) S(14706)+S(56378)=S(23663)+S(57653) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cd)
553611. CC=CC(=CC=CCC)OO(68419) + CC=C([O])C=O(56378) CC=C(C=O)OO(23663) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cd) S(68419)+S(56378)=S(23663)+S(73769) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cd)
618329. O2(3) + CC=C([O])C=O(56378) CC(O[O])C(=O)C=O(89545) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/OneDeC,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/OneDeC,O2_birad) O2(3)+S(56378)=S(89545) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (C_rad/H/OneDeC,O2_birad)
621415. CCC=CC[CH]C(O)CC(40) + CCC=CC[CH]C(CC)OOC(C)C(=O)C=O(89892) CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + CC=C([O])C=O(56378) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(40)+S(89892)=S(480)+S(56378) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
622910. CC[CH]C(O)CC=CCC(41) + CCC=CC[CH]C(CC)OOC(C)C(=O)C=O(89892) CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CC=C([O])C=O(56378) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(41)+S(89892)=S(673)+S(56378) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
627869. C=CC(CC)OOC([CH]CC=CCC)CC(3142) + CC=C([O])C=O(56378) [CH2]C=CCC(10) + CCC=CC[CH]C(CC)OOC(C)C(=O)C=O(89892) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH) S(3142)+S(56378)=C5H9(10)+S(89892) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)
628714. CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) + CC=C([O])C=O(56378) C[CH]C=CCC=CCC(8) + CCC=CC[CH]C(CC)OOC(C)C(=O)C=O(89892) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH) S(884)+S(56378)=C9H15(8)+S(89892) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)
636960. nonadiene(1) + CC(O[O])C(=O)C=O(89545) CCC=CC[CH]C(CC)OOC(C)C(=O)C=O(89892) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.7+5.4
Arrhenius(A=(92.4,'cm^3/(mol*s)'), n=3.09, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)""")
! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os) C9H16(1)+S(89545)=S(89892) 9.240e+01 3.090 7.200
Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)
651227. CCC=CC[CH]C(CC)OOC(C)C(=O)C=O(89892) CCC=CCC1OC1CC(1825) + CC([O])C(=O)C=O(94016) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.1+12.1+12.1
Arrhenius(A=(1.38e+12,'s^-1','*|/',1.2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)""")
! Template reaction: Cyclic_Ether_Formation ! Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra) S(89892)=S(1825)+S(94016) 1.380e+12 0.000 0.000
Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)
656130. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + CC([O])C(=O)C=O(94016) CCC=CCC([O])C(O)CC(1589) + CCC=CC[CH]C(CC)OOC(C)C(=O)C=O(89892) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(480)+S(94016)=S(1589)+S(89892) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
658216. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CC([O])C(=O)C=O(94016) CCC=CCC(O)C([O])CC(1439) + CCC=CC[CH]C(CC)OOC(C)C(=O)C=O(89892) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(673)+S(94016)=S(1439)+S(89892) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
665130. C=CC(CC)OOC([CH]CC=CCC)CC(3142) + CC([O])C(=O)C=O(94016) C=CC([O])CC(4452) + CCC=CC[CH]C(CC)OOC(C)C(=O)C=O(89892) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(3142)+S(94016)=S(4452)+S(89892) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
666562. CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) + CC([O])C(=O)C=O(94016) CC=CC([O])CC=CCC(2322) + CCC=CC[CH]C(CC)OOC(C)C(=O)C=O(89892) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(884)+S(94016)=S(2322)+S(89892) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
679899. O=[C]C=O(92288) + CC=O(96713) CC([O])C(=O)C=O(94016) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.0+4.8+5.3
Arrhenius(A=(0.0154532,'m^3/(mol*s)'), n=2.31584, Ea=(21.8138,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_R,CJ) for rate rule (CO/H/Cs,CO_rad/OneDe)""")
! Template reaction: R_Addition_MultipleBond ! Estimated using template (Cd_R,CJ) for rate rule (CO/H/Cs,CO_rad/OneDe) S(92288)+S(96713)=S(94016) 1.545e+04 2.316 5.214
Estimated using template (Cd_R,CJ) for rate rule (CO/H/Cs,CO_rad/OneDe)
694893. O2(3) + O=[C]C=O(92288) [O]OC(=O)C=O(98508) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.672e+13,'cm^3/(mol*s)'), n=-0.085, Ea=(-2.37316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Y_rad,O2_birad) for rate rule (CO_rad/OneDe,O2_birad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,O2_birad) for rate rule (CO_rad/OneDe,O2_birad) O2(3)+S(92288)=S(98508) 1.672e+13 -0.085 -0.567
Estimated using template (Y_rad,O2_birad) for rate rule (CO_rad/OneDe,O2_birad)
696679. CCC=CCC(O)C(CC)OO(672) + O=[C]C=O(92288) CC[CH]C(O)CC=CCC(41) + O=CC(=O)OO(98777) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-Os(H)Cs(CsCsH),CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-Os(H)Cs(CsCsH),CJ) S(672)+S(92288)=C9H17O(41)+S(98777) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-Os(H)Cs(CsCsH),CJ)
696815. CCC=CCC(OO)C(O)CC(479) + O=[C]C=O(92288) CCC=CC[CH]C(O)CC(40) + O=CC(=O)OO(98777) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-Os(H)Cs(CsCsH),CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-Os(H)Cs(CsCsH),CJ) S(479)+S(92288)=C9H17O(40)+S(98777) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-Os(H)Cs(CsCsH),CJ)
700118. CC=CC(CC=CCC)OO(883) + O=[C]C=O(92288) C[CH]C=CCC=CCC(8) + O=CC(=O)OO(98777) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ) S(883)+S(92288)=C9H15(8)+S(98777) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)
700248. CCC=CCC=CC(C)OO(1163) + O=[C]C=O(92288) C[CH]C=CCC=CCC(8) + O=CC(=O)OO(98777) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ) S(1163)+S(92288)=C9H15(8)+S(98777) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)
701419. CCC(O)[C]=O(3215) + O=CC(=O)OO(98777) CCC(O)C(=O)OO(9092) + O=[C]C=O(92288) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCO,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCO,CJ) S(3215)+S(98777)=S(9092)+S(92288) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCO,CJ)
701992. C=CC(CC)OO(1443) + O=[C]C=O(92288) [CH2]C=CCC(10) + O=CC(=O)OO(98777) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ) S(1443)+S(92288)=C5H9(10)+S(98777) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)
706499. CC=C(C=O)OO(23663) + O=[C]C=O(92288) CC=[C]C=O(22744) + O=CC(=O)OO(98777) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ) S(23663)+S(92288)=S(22744)+S(98777) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ)
706598. C=CC(=CCC=CCC)OO(14706) + O=[C]C=O(92288) C=C[C]=CCC=CCC(10759) + O=CC(=O)OO(98777) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ) S(14706)+S(92288)=S(10759)+S(98777) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ)
707252. C=CC(=O)C(CC=CCC)OO(60703) + O=[C]C=O(92288) C=CC([O])=CCC=CCC(57653) + O=CC(=O)OO(98777) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ) S(60703)+S(92288)=S(57653)+S(98777) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)
707875. O=[C]C=O(92288) + CC=CC(=CC=CCC)OO(68419) C[CH]C=C=CC=CCC(31566) + O=CC(=O)OO(98777) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ) S(92288)+S(68419)=S(31566)+S(98777) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCd,CJ)
708785. O=[C]C=O(92288) + CC=CC(=O)C=CC(CC)OO(77472) CC=CC([O])=CC=CCC(73769) + O=CC(=O)OO(98777) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ) S(92288)+S(77472)=S(73769)+S(98777) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)
713643. nonadiene(1) + [O]OC(=O)C=O(98508) C[CH]C=CCC=CCC(8) + O=CC(=O)OO(98777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(2.964e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) C9H16(1)+S(98508)=C9H15(8)+S(98777) 2.964e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
713644. nonadiene(1) + [O]OC(=O)C=O(98508) CCC=C[CH]C=CCC(12) + O=CC(=O)OO(98777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC) C9H16(1)+S(98508)=C9H15(12)+S(98777) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)
713645. [CH2]CC=CCC=CCC(13) + O=CC(=O)OO(98777) nonadiene(1) + [O]OC(=O)C=O(98508) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.7+4.3+4.8
Arrhenius(A=(7.98473e-07,'m^3/(mol*s)'), n=3.338, Ea=(4.86181,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H3/Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,OOC) C9H15(13)+S(98777)=C9H16(1)+S(98508) 7.985e-01 3.338 1.162
Exact match found for rate rule (C/H3/Cs,OOC)
713646. CC[C]=CCC=CCC(14) + O=CC(=O)OO(98777) nonadiene(1) + [O]OC(=O)C=O(98508) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(14)+S(98777)=C9H16(1)+S(98508) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
713647. CCC=[C]CC=CCC(15) + O=CC(=O)OO(98777) nonadiene(1) + [O]OC(=O)C=O(98508) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(15)+S(98777)=C9H16(1)+S(98508) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
714088. OH(2) + O=CC(=O)OO(98777) O(39) + [O]OC(=O)C=O(98508) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.4+6.7
Arrhenius(A=(0.0292058,'m^3/(mol*s)'), n=2.46667, Ea=(-3.01945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad) OH(2)+S(98777)=O(39)+S(98508) 2.921e+04 2.467 -0.722
Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)
714090. C[CH]C=CCC=CCC(8) + [O]OC(=O)C=O(98508) CC=CC=CC=CCC(239) + O=CC(=O)OO(98777) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(8)+S(98508)=C9H14(239)+S(98777) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
714280. C[CH]C=CCC=CCC(8) + [O]OC(=O)C=O(98508) C=CC=CCC=CCC(276) + O=CC(=O)OO(98777) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad) C9H15(8)+S(98508)=C9H14(276)+S(98777) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)
715248. CCC=CCC(O)C(CC)OO(672) + [O]OC(=O)C=O(98508) CCC=CCC(O)C(CC)O[O](183) + O=CC(=O)OO(98777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC) S(672)+S(98508)=S(183)+S(98777) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)
715357. CCC=CCC(OO)C(O)CC(479) + [O]OC(=O)C=O(98508) CCC=CCC(O[O])C(O)CC(108) + O=CC(=O)OO(98777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC) S(479)+S(98508)=S(108)+S(98777) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (ROOH_sec,OOC)
715364. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + [O]OC(=O)C=O(98508) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + O=CC(=O)OO(98777) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(480)+S(98508)=S(1745)+S(98777) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
716238. CCC(O)[C]=O(3215) + O=CC(=O)OO(98777) CCC(O)C=O(2286) + [O]OC(=O)C=O(98508) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+2.3+3.7+4.6
Arrhenius(A=(9.569e-10,'m^3/(mol*s)'), n=4.45, Ea=(39.7177,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) Ea raised from 39.0 to 39.7 kJ/mol to match endothermicity of reaction.""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) ! Ea raised from 39.0 to 39.7 kJ/mol to match endothermicity of reaction. S(3215)+S(98777)=S(2286)+S(98508) 9.569e-04 4.450 9.493
Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) Ea raised from 39.0 to 39.7 kJ/mol to match endothermicity of reaction.
716361. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + [O]OC(=O)C=O(98508) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + O=CC(=O)OO(98777) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(673)+S(98508)=S(3673)+S(98777) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
716740. CCC=CCC(O)C([O])CC(1439) + [O]OC(=O)C=O(98508) CCC=CCC(O)C(=O)CC(4416) + O=CC(=O)OO(98777) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad) S(1439)+S(98508)=S(4416)+S(98777) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)
718028. CCC=CCC(O)C([O])CC(1439) + O=CC(=O)OO(98777) CCC=CCC(O)C(O)CC(106) + [O]OC(=O)C=O(98508) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1439)+S(98777)=S(106)+S(98508) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
718029. CCC=CCC([O])C(O)CC(1589) + O=CC(=O)OO(98777) CCC=CCC(O)C(O)CC(106) + [O]OC(=O)C=O(98508) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1589)+S(98777)=S(106)+S(98508) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
718133. CC=CC(CC=CCC)OO(883) + [O]OC(=O)C=O(98508) CC=CC(CC=CCC)O[O](301) + O=CC(=O)OO(98777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(883)+S(98508)=S(301)+S(98777) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
718243. CCC=CCC=CC(C)OO(1163) + [O]OC(=O)C=O(98508) CCC=CCC=CC(C)O[O](302) + O=CC(=O)OO(98777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1163)+S(98508)=S(302)+S(98777) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
718438. [CH2]CC=CCC=CCC(13) + [O]OC(=O)C=O(98508) C=CC=CCC=CCC(276) + O=CC(=O)OO(98777) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(13)+S(98508)=C9H14(276)+S(98777) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
718725. C=C[C]=CCC=CCC(10759) + O=CC(=O)OO(98777) C=CC=CCC=CCC(276) + [O]OC(=O)C=O(98508) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(10759)+S(98777)=C9H14(276)+S(98508) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
719197. CCC(O)C(=O)O[O](8951) + O=CC(=O)OO(98777) CCC(O)C(=O)OO(9092) + [O]OC(=O)C=O(98508) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(8951)+S(98777)=S(9092)+S(98508) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
719694. C=CC(CC)OO(1443) + [O]OC(=O)C=O(98508) C=CC(CC)O[O](657) + O=CC(=O)OO(98777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1443)+S(98508)=S(657)+S(98777) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
719990. C=CC([O])CC(4452) + [O]OC(=O)C=O(98508) C=CC(=O)CC(4939) + O=CC(=O)OO(98777) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(4452)+S(98508)=S(4939)+S(98777) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
720806. CC=[C]C=O(22744) + O=CC(=O)OO(98777) CC=CC=O(3218) + [O]OC(=O)C=O(98508) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO) S(22744)+S(98777)=S(3218)+S(98508) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)
721496. CCC=C[CH]C=CCC(12) + [O]OC(=O)C=O(98508) CCC=C=CC=CCC(27658) + O=CC(=O)OO(98777) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad) C9H15(12)+S(98508)=S(27658)+S(98777) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)
721594. CCC=C[CH]C=CCC(12) + [O]OC(=O)C=O(98508) CC=CC=CC=CCC(239) + O=CC(=O)OO(98777) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad) C9H15(12)+S(98508)=C9H14(239)+S(98777) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)
722039. CCC=C=CC=CCC(27658) + [O]OC(=O)C=O(98508) C[CH]C=C=CC=CCC(31566) + O=CC(=O)OO(98777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(1.482e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) S(27658)+S(98508)=S(31566)+S(98777) 1.482e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
722143. C[CH]C=C=CC=CCC(31566) + O=CC(=O)OO(98777) CC=CC=CC=CCC(239) + [O]OC(=O)C=O(98508) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(31566)+S(98777)=C9H14(239)+S(98508) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
723287. C=CC([O])CC(4452) + O=CC(=O)OO(98777) C=CC(O)CC(50) + [O]OC(=O)C=O(98508) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(4452)+S(98777)=C5H10O(50)+S(98508) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
723294. CCC=[C]CC=CCC(15) + [O]OC(=O)C=O(98508) CCC=C=CC=CCC(27658) + O=CC(=O)OO(98777) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad) C9H15(15)+S(98508)=S(27658)+S(98777) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)
723590. CC=C(C=O)OO(23663) + [O]OC(=O)C=O(98508) CC=C(C=O)O[O](23456) + O=CC(=O)OO(98777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(23663)+S(98508)=S(23456)+S(98777) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
723692. C=CC(=CCC=CCC)OO(14706) + [O]OC(=O)C=O(98508) C=CC(=CCC=CCC)O[O](14364) + O=CC(=O)OO(98777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(14706)+S(98508)=S(14364)+S(98777) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
724255. C=CC(=O)C(CC=CCC)OO(60703) + [O]OC(=O)C=O(98508) C=CC(=O)C(CC=CCC)O[O](60212) + O=CC(=O)OO(98777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(60703)+S(98508)=S(60212)+S(98777) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
724785. CC=CC(=CC=CCC)OO(68419) + [O]OC(=O)C=O(98508) O=CC(=O)OO(98777) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(68419)+S(98508)=S(98777)+S(68087) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
725573. [O]OC(=O)C=O(98508) + CC=CC(=O)C=CC(CC)OO(77472) CC=CC(=O)C=CC(CC)O[O](76882) + O=CC(=O)OO(98777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(98508)+S(77472)=S(76882)+S(98777) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
531642. CCC=CC[CH]C(O)CC(40) + CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC(77556) CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(40)+S(77556)=S(480)+S(73769) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
534280. CC[CH]C(O)CC=CCC(41) + CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC(77556) CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(41)+S(77556)=S(673)+S(73769) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
543199. C=CC(CC)OOC([CH]CC=CCC)CC(3142) + CC=CC([O])=CC=CCC(73769) [CH2]C=CCC(10) + CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC(77556) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) S(3142)+S(73769)=C5H9(10)+S(77556) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
544615. C[CH]C=CCC=CCC(8) + CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC(77556) CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) C9H15(8)+S(77556)=S(884)+S(73769) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
557905. nonadiene(1) + CC=CC(=O)C=CC(CC)O[O](76882) CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC(77556) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.7+5.4
Arrhenius(A=(92.4,'cm^3/(mol*s)'), n=3.09, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)""")
! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os) C9H16(1)+S(76882)=S(77556) 9.240e+01 3.090 7.200
Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)
677185. CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC(77556) + CC=C([O])C=O(56378) CC=CC([O])=CC=CCC(73769) + CCC=CC[CH]C(CC)OOC(C)C(=O)C=O(89892) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH) S(77556)+S(56378)=S(73769)+S(89892) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)
604965. OH(2) + CC=CC(=O)C=CC([O])CC(87055) CC=CC(=O)C=CC(CC)OO(77472) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/NonDe)""")
! Template reaction: R_Recombination ! Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/NonDe) OH(2)+S(87055)=S(77472) 2.000e+13 0.000 0.000
Estimated using template (O_pri_rad,O_sec_rad) for rate rule (O_pri_rad,O_rad/NonDe)
605286. CCC=CC[CH]C(O)CC(40) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CCC(O)C(O)CC(106) + CC=CC(=O)C=CC([O])CC(87055) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) C9H17O(40)+S(77472)=S(106)+S(87055) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
605462. CC[CH]C(O)CC=CCC(41) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CCC(O)C(O)CC(106) + CC=CC(=O)C=CC([O])CC(87055) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) C9H17O(41)+S(77472)=S(106)+S(87055) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
607229. CCC=CCC(OO)C(O)CC(479) + CC=CC(=O)C=CC([O])CC(87055) CCC=CCC([O])C(O)CC(1589) + CC=CC(=O)C=CC(CC)OO(77472) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs) S(479)+S(87055)=S(1589)+S(77472) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)
607479. [CH2]C=CCC(10) + CC=CC(=O)C=CC(CC)OO(77472) C=CC(O)CC(50) + CC=CC(=O)C=CC([O])CC(87055) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) C5H9(10)+S(77472)=C5H10O(50)+S(87055) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
608182. CCC=CCC(O)C(CC)OO(672) + CC=CC(=O)C=CC([O])CC(87055) CCC=CCC(O)C([O])CC(1439) + CC=CC(=O)C=CC(CC)OO(77472) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs) S(672)+S(87055)=S(1439)+S(77472) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)
611487. C=CC([O])CC(4452) + CC=CC(=O)C=CC(CC)OO(77472) C=CC(CC)OO(1443) + CC=CC(=O)C=CC([O])CC(87055) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs) S(4452)+S(77472)=S(1443)+S(87055) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)
612134. CC=CC([O])CC=CCC(2322) + CC=CC(=O)C=CC(CC)OO(77472) CC=CC(CC=CCC)OO(883) + CC=CC(=O)C=CC([O])CC(87055) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs) S(2322)+S(77472)=S(883)+S(87055) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)
616222. C=CC(=CCC=CCC)OO(14706) + CC=CC(=O)C=CC([O])CC(87055) C=CC([O])=CCC=CCC(57653) + CC=CC(=O)C=CC(CC)OO(77472) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(14706)+S(87055)=S(57653)+S(77472) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
617582. CC=CC(=O)C=CC([O])CC(87055) + CC=CC(=CC=CCC)OO(68419) CC=CC([O])=CC=CCC(73769) + CC=CC(=O)C=CC(CC)OO(77472) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(87055)+S(68419)=S(73769)+S(77472) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
636705. CC=C(C=O)OO(23663) + CC=CC(=O)C=CC([O])CC(87055) CC=CC(=O)C=CC(CC)OO(77472) + CC=C([O])C=O(56378) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(23663)+S(87055)=S(77472)+S(56378) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
733462. CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC(77556) CCC=CCC1OC1CC(1825) + CC=CC(=O)C=CC([O])CC(87055) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.1+12.1+12.1
Arrhenius(A=(1.38e+12,'s^-1','*|/',1.2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)""")
! Template reaction: Cyclic_Ether_Formation ! Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra) S(77556)=S(1825)+S(87055) 1.380e+12 0.000 0.000
Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)
740181. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + CC=CC(=O)C=CC([O])CC(87055) CCC=CCC([O])C(O)CC(1589) + CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC(77556) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(480)+S(87055)=S(1589)+S(77556) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
743031. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CC=CC(=O)C=CC([O])CC(87055) CCC=CCC(O)C([O])CC(1439) + CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC(77556) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(673)+S(87055)=S(1439)+S(77556) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
752489. C=CC([O])CC(4452) + CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC(77556) C=CC(CC)OOC([CH]CC=CCC)CC(3142) + CC=CC(=O)C=CC([O])CC(87055) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(4452)+S(77556)=S(3142)+S(87055) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
754433. CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) + CC=CC(=O)C=CC([O])CC(87055) CC=CC([O])CC=CCC(2322) + CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC(77556) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(884)+S(87055)=S(2322)+S(77556) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
773635. CC([O])C(=O)C=O(94016) + CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC(77556) CC=CC(=O)C=CC([O])CC(87055) + CCC=CC[CH]C(CC)OOC(C)C(=O)C=O(89892) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(94016)+S(77556)=S(87055)+S(89892) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
775539. OH(2) + CC=CC(=O)C=CC([O])CC(87055) O(39) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_pri_rad,Csec_Rrad) for rate rule (O_pri_rad,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_pri_rad,Csec_Rrad) for rate rule (O_pri_rad,C/H/NdDe_Orad) OH(2)+S(87055)=O(39)+S(109270) 1.210e+13 0.000 0.000
Estimated using template (O_pri_rad,Csec_Rrad) for rate rule (O_pri_rad,C/H/NdDe_Orad)
776755. C[CH]C=CCC=CCC(8) + CC=CC(=O)C=CC([O])CC(87055) nonadiene(1) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad) C9H15(8)+S(87055)=C9H16(1)+S(109270) 2.560e+13 -0.350 0.000
Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad)
776853. CCC=CCC(O[O])C(O)CC(108) + CC=CC(=O)C=CC([O])CC(87055) CCC=CCC(OO)C(O)CC(479) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(108)+S(87055)=S(479)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
777241. CCC=CCC(O)C(CC)O[O](183) + CC=CC(=O)C=CC([O])CC(87055) CCC=CCC(O)C(CC)OO(672) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(183)+S(87055)=S(672)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
777629. CC=CC(CC=CCC)O[O](301) + CC=CC(=O)C=CC([O])CC(87055) CC=CC(CC=CCC)OO(883) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(301)+S(87055)=S(883)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
778052. CCC=CCC=CC(C)O[O](302) + CC=CC(=O)C=CC([O])CC(87055) CCC=CCC=CC(C)OO(1163) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(302)+S(87055)=S(1163)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
779545. CCC=CCC([O])C(O)CC(1589) + CC=CC(=O)C=CC([O])CC(87055) CCC=CCC(O)C(O)CC(106) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad) S(1589)+S(87055)=S(106)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)
780521. C=CC(CC)O[O](657) + CC=CC(=O)C=CC([O])CC(87055) C=CC(CC)OO(1443) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(657)+S(87055)=S(1443)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
781442. CCC=CCC(O)C([O])CC(1439) + CC=CC(=O)C=CC([O])CC(87055) CCC=CCC(O)C(O)CC(106) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad) S(1439)+S(87055)=S(106)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)
784266. CCC(O)[C]=O(3215) + CC=CC(=O)C=CC([O])CC(87055) CCC(O)C=O(2286) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H/NdDe_Orad) S(3215)+S(87055)=S(2286)+S(109270) 1.810e+14 0.000 0.000
Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H/NdDe_Orad)
784419. CCC(O)C(=O)O[O](8951) + CC=CC(=O)C=CC([O])CC(87055) CCC(O)C(=O)OO(9092) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(8951)+S(87055)=S(9092)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
784652. [CH2]CC=CCC=CCC(13) + CC=CC(=O)C=CC([O])CC(87055) nonadiene(1) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.7+5.7+5.7
Arrhenius(A=(541837,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_pri_rad,Csec_Rrad) for rate rule (C_rad/H2/Cs,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_pri_rad,Csec_Rrad) for rate rule (C_rad/H2/Cs,C/H/NdDe_Orad) C9H15(13)+S(87055)=C9H16(1)+S(109270) 5.418e+11 0.000 -0.043
Estimated using template (C_pri_rad,Csec_Rrad) for rate rule (C_rad/H2/Cs,C/H/NdDe_Orad)
786168. C=C[C]=CCC=CCC(10759) + CC=CC(=O)C=CC([O])CC(87055) C=CC=CCC=CCC(276) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad) S(10759)+S(87055)=C9H14(276)+S(109270) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)
786664. C=CC(=CCC=CCC)O[O](14364) + CC=CC(=O)C=CC([O])CC(87055) C=CC(=CCC=CCC)OO(14706) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(14364)+S(87055)=S(14706)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
787801. C=CC([O])CC(4452) + CC=CC(=O)C=CC([O])CC(87055) C=CC(O)CC(50) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad) S(4452)+S(87055)=C5H10O(50)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)
789448. CC=[C]C=O(22744) + CC=CC(=O)C=CC([O])CC(87055) CC=CC=O(3218) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad) S(22744)+S(87055)=S(3218)+S(109270) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)
789734. CC=C(C=O)O[O](23456) + CC=CC(=O)C=CC([O])CC(87055) CC=C(C=O)OO(23663) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(23456)+S(87055)=S(23663)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
790536. CC[C]=CCC=CCC(14) + CC=CC(=O)C=CC([O])CC(87055) nonadiene(1) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad) C9H15(14)+S(87055)=C9H16(1)+S(109270) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad)
790855. CCC=C[CH]C=CCC(12) + CC=CC(=O)C=CC([O])CC(87055) nonadiene(1) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/TwoDe,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/TwoDe,C/H/NdDe_Orad) C9H15(12)+S(87055)=C9H16(1)+S(109270) 2.560e+13 -0.350 0.000
Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/TwoDe,C/H/NdDe_Orad)
794548. CCC=[C]CC=CCC(15) + CC=CC(=O)C=CC([O])CC(87055) nonadiene(1) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad) C9H15(15)+S(87055)=C9H16(1)+S(109270) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad)
796034. C=CC(=O)C(CC=CCC)O[O](60212) + CC=CC(=O)C=CC([O])CC(87055) C=CC(=O)C(CC=CCC)OO(60703) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(60212)+S(87055)=S(60703)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
796752. C[CH]C=C=CC=CCC(31566) + CC=CC(=O)C=CC([O])CC(87055) CC=CC=CC=CCC(239) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad) S(31566)+S(87055)=C9H14(239)+S(109270) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)
797147. C[CH]C=C=CC=CCC(31566) + CC=CC(=O)C=CC([O])CC(87055) CCC=C=CC=CCC(27658) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad) S(31566)+S(87055)=S(27658)+S(109270) 2.560e+13 -0.350 0.000
Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad)
797245. CC=CC(=O)C=CC([O])CC(87055) + CC=CC(=CC=CCC)O[O](68087) CC=CC(=CC=CCC)OO(68419) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(87055)+S(68087)=S(68419)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
798616. CC=CC(=O)C=CC([O])CC(87055) + CC=CC(=O)C=CC(CC)O[O](76882) CC=CC(=O)C=CC(=O)CC(109270) + CC=CC(=O)C=CC(CC)OO(77472) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(87055)+S(76882)=S(109270)+S(77472) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
801562. CC=CC(=O)C=CC([O])CC(87055) + [O]OC(=O)C=O(98508) O=CC(=O)OO(98777) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(87055)+S(98508)=S(98777)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
526444. OH(2) + CC=CC([O])=CC=CCC(73769) CC=CC(=O)C=CC(O)CC(76877) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/CdCs,O_pri_rad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/CdCs,O_pri_rad) OH(2)+S(73769)=S(76877) 1.000e+13 0.000 0.000
Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/CdCs,O_pri_rad)
530626. CCC=CCC(O)C(CC)OO(672) + CC=CC([O])=CC=CCC(73769) CCC=CCC(O)C([O])CC(1439) + CC=CC(=O)C=CC(O)CC(76877) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) S(672)+S(73769)=S(1439)+S(76877) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
530908. CCC=CCC(OO)C(O)CC(479) + CC=CC([O])=CC=CCC(73769) CCC=CCC([O])C(O)CC(1589) + CC=CC(=O)C=CC(O)CC(76877) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) S(479)+S(73769)=S(1589)+S(76877) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
537883. CC[CH]C(O)CC=CCC(41) + CC=CC(=O)C=CC(O)CC(76877) CCC=CCC(O)C(O)CC(106) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH) C9H17O(41)+S(76877)=S(106)+S(73769) 2.086e-03 4.623 36.696
Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)
537885. CCC=CC[CH]C(O)CC(40) + CC=CC(=O)C=CC(O)CC(76877) CCC=CCC(O)C(O)CC(106) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH) C9H17O(40)+S(76877)=S(106)+S(73769) 2.086e-03 4.623 36.696
Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)
538179. CC=CC(CC=CCC)OO(883) + CC=CC([O])=CC=CCC(73769) CC=CC([O])CC=CCC(2322) + CC=CC(=O)C=CC(O)CC(76877) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) S(883)+S(73769)=S(2322)+S(76877) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
542644. C=CC(CC)OO(1443) + CC=CC([O])=CC=CCC(73769) C=CC([O])CC(4452) + CC=CC(=O)C=CC(O)CC(76877) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) S(1443)+S(73769)=S(4452)+S(76877) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
552646. C=CC(O)CC(50) + CC=CC([O])=CC=CCC(73769) [CH2]C=CCC(10) + CC=CC(=O)C=CC(O)CC(76877) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.3-5.9-1.8+0.5
Arrhenius(A=(8.74788e-12,'m^3/(mol*s)'), n=4.9954, Ea=(188.345,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs,CsJ-OneDe) for rate rule (O-HCs(CdCsH),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs,CsJ-OneDe) for rate rule (O-HCs(CdCsH),CsJ-CdCsH) C5H10O(50)+S(73769)=C5H9(10)+S(76877) 8.748e-06 4.995 45.016
Estimated using template (O-HCs,CsJ-OneDe) for rate rule (O-HCs(CdCsH),CsJ-CdCsH)
553568. CC=C(C=O)OO(23663) + CC=CC([O])=CC=CCC(73769) CC=CC(=O)C=CC(O)CC(76877) + CC=C([O])C=O(56378) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH) S(23663)+S(73769)=S(76877)+S(56378) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)
553841. C=CC(=CCC=CCC)OO(14706) + CC=CC([O])=CC=CCC(73769) C=CC([O])=CCC=CCC(57653) + CC=CC(=O)C=CC(O)CC(76877) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH) S(14706)+S(73769)=S(57653)+S(76877) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)
557207. CC=CC(=CC=CCC)OO(68419) + CC=CC([O])=CC=CCC(73769) CC=CC(=O)C=CC(O)CC(76877) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH) S(68419)+S(73769)=S(76877)+S(73769) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)
617502. CC=CC([O])=CC=CCC(73769) + CC=CC(=O)C=CC(CC)OO(77472) CC=CC(=O)C=CC([O])CC(87055) + CC=CC(=O)C=CC(O)CC(76877) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) S(73769)+S(77472)=S(87055)+S(76877) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
775526. nonadiene(1) + CC=CC(=O)C=CC([O])CC(87055) C[CH]C=CCC=CCC(8) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.6+5.1
Arrhenius(A=(475.72,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC) C9H16(1)+S(87055)=C9H15(8)+S(76877) 4.757e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)
775527. nonadiene(1) + CC=CC(=O)C=CC([O])CC(87055) CCC=C[CH]C=CCC(12) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,O_rad/NonDeC) C9H16(1)+S(87055)=C9H15(12)+S(76877) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,O_rad/NonDeC)
775528. [CH2]CC=CCC=CCC(13) + CC=CC(=O)C=CC(O)CC(76877) nonadiene(1) + CC=CC(=O)C=CC([O])CC(87055) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.5+3.7+4.4
Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (C/H3/Cs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,O_rad/NonDeC) C9H15(13)+S(76877)=C9H16(1)+S(87055) 1.440e+01 3.100 8.940
Exact match found for rate rule (C/H3/Cs,O_rad/NonDeC)
775529. CC[C]=CCC=CCC(14) + CC=CC(=O)C=CC(O)CC(76877) nonadiene(1) + CC=CC(=O)C=CC([O])CC(87055) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC) C9H15(14)+S(76877)=C9H16(1)+S(87055) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)
775530. CCC=[C]CC=CCC(15) + CC=CC(=O)C=CC(O)CC(76877) nonadiene(1) + CC=CC(=O)C=CC([O])CC(87055) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC) C9H15(15)+S(76877)=C9H16(1)+S(87055) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)
776352. OH(2) + CC=CC(=O)C=CC(O)CC(76877) O(39) + CC=CC(=O)C=CC([O])CC(87055) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.7+6.2+6.6
Arrhenius(A=(17.3,'cm^3/(mol*s)'), n=3.4, Ea=(-4.76976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule (O_pri,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (O_pri,O_rad/NonDeC) OH(2)+S(76877)=O(39)+S(87055) 1.730e+01 3.400 -1.140
Exact match found for rate rule (O_pri,O_rad/NonDeC)
776359. C[CH]C=CCC=CCC(8) + CC=CC(=O)C=CC([O])CC(87055) CC=CC=CC=CCC(239) + CC=CC(=O)C=CC(O)CC(76877) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) C9H15(8)+S(87055)=C9H14(239)+S(76877) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
776754. C[CH]C=CCC=CCC(8) + CC=CC(=O)C=CC([O])CC(87055) C=CC=CCC=CCC(276) + CC=CC(=O)C=CC(O)CC(76877) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cmethyl_Csrad) C9H15(8)+S(87055)=C9H14(276)+S(76877) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cmethyl_Csrad)
778649. CCC=CCC(O)C(CC)OO(672) + CC=CC(=O)C=CC([O])CC(87055) CCC=CCC(O)C(CC)O[O](183) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC) S(672)+S(87055)=S(183)+S(76877) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)
778843. CCC=CCC(OO)C(O)CC(479) + CC=CC(=O)C=CC([O])CC(87055) CCC=CCC(O[O])C(O)CC(108) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC) S(479)+S(87055)=S(108)+S(76877) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)
778863. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + CC=CC(=O)C=CC([O])CC(87055) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + CC=CC(=O)C=CC(O)CC(76877) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) S(480)+S(87055)=S(1745)+S(76877) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
780501. CCC(O)C=O(2286) + CC=CC(=O)C=CC([O])CC(87055) CCC(O)[C]=O(3215) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+4.7+5.2
Arrhenius(A=(3.01e+06,'m^3/(mol*s)'), n=0, Ea=(49.8733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_sec,O_sec_rad) for rate rule (CO/H/Cs\Cs|Cs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (CO_sec,O_sec_rad) for rate rule (CO/H/Cs\Cs|Cs,O_rad/NonDeC) S(2286)+S(87055)=S(3215)+S(76877) 3.010e+12 0.000 11.920
Estimated using template (CO_sec,O_sec_rad) for rate rule (CO/H/Cs\Cs|Cs,O_rad/NonDeC)
780760. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CC=CC(=O)C=CC([O])CC(87055) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + CC=CC(=O)C=CC(O)CC(76877) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) S(673)+S(87055)=S(3673)+S(76877) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
781441. CCC=CCC(O)C([O])CC(1439) + CC=CC(=O)C=CC([O])CC(87055) CCC=CCC(O)C(=O)CC(4416) + CC=CC(=O)C=CC(O)CC(76877) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdNd_Orad) S(1439)+S(87055)=S(4416)+S(76877) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdNd_Orad)
783814. CCC=CCC(O)C([O])CC(1439) + CC=CC(=O)C=CC(O)CC(76877) CCC=CCC(O)C(O)CC(106) + CC=CC(=O)C=CC([O])CC(87055) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC) S(1439)+S(76877)=S(106)+S(87055) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)
783815. CCC=CCC([O])C(O)CC(1589) + CC=CC(=O)C=CC(O)CC(76877) CCC=CCC(O)C(O)CC(106) + CC=CC(=O)C=CC([O])CC(87055) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC) S(1589)+S(76877)=S(106)+S(87055) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)
784035. CC=CC(CC=CCC)OO(883) + CC=CC(=O)C=CC([O])CC(87055) CC=CC(CC=CCC)O[O](301) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(883)+S(87055)=S(301)+S(76877) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
784246. CCC=CCC=CC(C)OO(1163) + CC=CC(=O)C=CC([O])CC(87055) CCC=CCC=CC(C)O[O](302) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1163)+S(87055)=S(302)+S(76877) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
784651. [CH2]CC=CCC=CCC(13) + CC=CC(=O)C=CC([O])CC(87055) C=CC=CCC=CCC(276) + CC=CC(=O)C=CC(O)CC(76877) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) C9H15(13)+S(87055)=C9H14(276)+S(76877) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
785259. C=CC=CCC=CCC(276) + CC=CC(=O)C=CC([O])CC(87055) C=C[C]=CCC=CCC(10759) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.0+5.8+6.3
Arrhenius(A=(0.934729,'m^3/(mol*s)'), n=2.095, Ea=(23.1842,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC) C9H14(276)+S(87055)=S(10759)+S(76877) 9.347e+05 2.095 5.541
Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)
786145. CCC(O)C(=O)OO(9092) + CC=CC(=O)C=CC([O])CC(87055) CCC(O)C(=O)O[O](8951) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(9092)+S(87055)=S(8951)+S(76877) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
787258. C=CC(CC)OO(1443) + CC=CC(=O)C=CC([O])CC(87055) C=CC(CC)O[O](657) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1443)+S(87055)=S(657)+S(76877) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
787800. C=CC([O])CC(4452) + CC=CC(=O)C=CC([O])CC(87055) C=CC(=O)CC(4939) + CC=CC(=O)C=CC(O)CC(76877) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad) S(4452)+S(87055)=S(4939)+S(76877) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)
789428. CC=CC=O(3218) + CC=CC(=O)C=CC([O])CC(87055) CC=[C]C=O(22744) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.8+6.3
Arrhenius(A=(0.934729,'m^3/(mol*s)'), n=2.095, Ea=(22.3544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/CO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/CO,O_rad/NonDeC) S(3218)+S(87055)=S(22744)+S(76877) 9.347e+05 2.095 5.343
Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/CO,O_rad/NonDeC)
790854. CCC=C[CH]C=CCC(12) + CC=CC(=O)C=CC([O])CC(87055) CCC=C=CC=CCC(27658) + CC=CC(=O)C=CC(O)CC(76877) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cdpri_Csrad) C9H15(12)+S(87055)=S(27658)+S(76877) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cdpri_Csrad)
791065. CCC=C[CH]C=CCC(12) + CC=CC(=O)C=CC([O])CC(87055) CC=CC=CC=CCC(239) + CC=CC(=O)C=CC(O)CC(76877) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/Nd_Csrad) C9H15(12)+S(87055)=C9H14(239)+S(76877) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/Nd_Csrad)
792015. CCC=C=CC=CCC(27658) + CC=CC(=O)C=CC([O])CC(87055) C[CH]C=C=CC=CCC(31566) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC) S(27658)+S(87055)=S(31566)+S(76877) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)
792241. CC=CC=CC=CCC(239) + CC=CC(=O)C=CC([O])CC(87055) C[CH]C=C=CC=CCC(31566) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.0+5.8+6.3
Arrhenius(A=(0.934729,'m^3/(mol*s)'), n=2.095, Ea=(23.1838,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC) C9H14(239)+S(87055)=S(31566)+S(76877) 9.347e+05 2.095 5.541
Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)
794528. C=CC([O])CC(4452) + CC=CC(=O)C=CC(O)CC(76877) C=CC(O)CC(50) + CC=CC(=O)C=CC([O])CC(87055) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC) S(4452)+S(76877)=C5H10O(50)+S(87055) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)
794546. CCC=[C]CC=CCC(15) + CC=CC(=O)C=CC([O])CC(87055) CCC=C=CC=CCC(27658) + CC=CC(=O)C=CC(O)CC(76877) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Cdrad) C9H15(15)+S(87055)=S(27658)+S(76877) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Cdrad)
795211. CC=C(C=O)OO(23663) + CC=CC(=O)C=CC([O])CC(87055) CC=C(C=O)O[O](23456) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(23663)+S(87055)=S(23456)+S(76877) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
795439. C=CC(=CCC=CCC)OO(14706) + CC=CC(=O)C=CC([O])CC(87055) C=CC(=CCC=CCC)O[O](14364) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(14706)+S(87055)=S(14364)+S(76877) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
796723. C=CC(=O)C(CC=CCC)OO(60703) + CC=CC(=O)C=CC([O])CC(87055) C=CC(=O)C(CC=CCC)O[O](60212) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(60703)+S(87055)=S(60212)+S(76877) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
797943. CC=CC(=O)C=CC([O])CC(87055) + CC=CC(=CC=CCC)OO(68419) CC=CC(=O)C=CC(O)CC(76877) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(87055)+S(68419)=S(76877)+S(68087) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
799782. CC=CC(=O)C=CC([O])CC(87055) + CC=CC(=O)C=CC(CC)OO(77472) CC=CC(=O)C=CC(O)CC(76877) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(87055)+S(77472)=S(76877)+S(76882) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
801866. CC=CC(=O)C=CC([O])CC(87055) + O=CC(=O)OO(98777) CC=CC(=O)C=CC(O)CC(76877) + [O]OC(=O)C=O(98508) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(87055)+S(98777)=S(76877)+S(98508) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
802655. CC=CC(=O)C=CC([O])CC(87055) + CC=CC(=O)C=CC([O])CC(87055) CC=CC(=O)C=CC(O)CC(76877) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad) S(87055)+S(87055)=S(76877)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)
342812. CCC=CC=C1[C]2C([CH]C(CC)C2CC)C1CC(46323) CCC=CC=C1C(=CCC)C(C=CCC)C1CC(38049) 1,4_Cyclic_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (RJJ) for rate rule (R5JJ)""")
! Template reaction: 1,4_Cyclic_birad_scission ! Estimated using template (RJJ) for rate rule (R5JJ) S(46323)=S(38049) 4.000e+13 0.000 0.000
Estimated using template (RJJ) for rate rule (R5JJ)
26517. O(39) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.2-8.4-3.2-0.5
Arrhenius(A=(0.00012,'m^3/(mol*s)'), n=3.15, Ea=(266.27,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH)""")
! Template reaction: 1,3_Insertion_ROR ! Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH) O(39)+S(3734)=S(673) 1.200e+02 3.150 63.640
Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH)
231282. CCC=CC[CH]C(O)CC(40) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CCC=C[CH]C=CCC(12) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(40)+S(3734)=C9H15(12)+S(480) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
232525. CC[CH]C(O)CC=CCC(41) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CCC=C[CH]C=CCC(12) + CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(41)+S(3734)=C9H15(12)+S(673) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
236742. [CH2]C=CCC(10) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CCC=C[CH]C=CCC(12) + C=CC(CC)OOC([CH]CC=CCC)CC(3142) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) C5H9(10)+S(3734)=C9H15(12)+S(3142) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
237457. C[CH]C=CCC=CCC(8) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) + CCC=C[CH]C=CCC(12) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) C9H15(8)+S(3734)=S(884)+C9H15(12) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
239001. nonadiene(1) + CCC=CC=CC(CC)O[O](655) CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.7+5.4
Arrhenius(A=(92.4,'cm^3/(mol*s)'), n=3.09, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)""")
! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os) C9H16(1)+S(655)=S(3734) 9.240e+01 3.090 7.200
Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)
275870. OH(2) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (Y_rad,Y_rad) for rate rule (O_pri_rad,C_rad/H/NonDeC)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,Y_rad) for rate rule (O_pri_rad,C_rad/H/NonDeC) OH(2)+S(3734)=S(3673) 1.000e+13 0.000 0.000
Estimated using template (Y_rad,Y_rad) for rate rule (O_pri_rad,C_rad/H/NonDeC)
276338. CCC=CCC(O)C(O)CC(106) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CCC=CC[CH]C(O)CC(40) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH) S(106)+S(3734)=C9H17O(40)+S(3673) 2.086e-03 4.623 36.696
Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH)
276576. CCC=CCC(O)C(O)CC(106) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CC[CH]C(O)CC=CCC(41) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH) S(106)+S(3734)=C9H17O(41)+S(3673) 2.086e-03 4.623 36.696
Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH)
279045. CCC=CCC(OO)C(O)CC(479) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CCC=CCC([O])C(O)CC(1589) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) S(479)+S(3734)=S(1589)+S(3673) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
279413. C=CC(O)CC(50) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) [CH2]C=CCC(10) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH) C5H10O(50)+S(3734)=C5H9(10)+S(3673) 2.086e-03 4.623 36.696
Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)
280366. CCC=CCC(O)C(CC)OO(672) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CCC=CCC(O)C([O])CC(1439) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) S(672)+S(3734)=S(1439)+S(3673) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
285069. C=CC(CC)OO(1443) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + C=CC([O])CC(4452) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) S(1443)+S(3734)=S(3673)+S(4452) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
286015. CC=CC(CC=CCC)OO(883) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CC=CC([O])CC=CCC(2322) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) S(883)+S(3734)=S(2322)+S(3673) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
431393. CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) + C=CC(=CCC=CCC)OO(14706) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH) S(3734)+S(14706)=S(3673)+S(57653) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)
549897. CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) + CC=CC(=O)C=CC(O)CC(76877) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH) S(3734)+S(76877)=S(3673)+S(73769) 2.086e-03 4.623 36.696
Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)
550040. CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) + CC=CC(=CC=CCC)OO(68419) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH) S(3734)+S(68419)=S(3673)+S(73769) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)
631472. CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) + CC=C(C=O)OO(23663) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + CC=C([O])C=O(56378) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH) S(3734)+S(23663)=S(3673)+S(56378) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)
668734. CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) + CC=C([O])C=O(56378) CCC=C[CH]C=CCC(12) + CCC=CC[CH]C(CC)OOC(C)C(=O)C=O(89892) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH) S(3734)+S(56378)=C9H15(12)+S(89892) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)
757401. CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) + CC=CC([O])=CC=CCC(73769) CCC=C[CH]C=CCC(12) + CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC(77556) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) S(3734)+S(73769)=C9H15(12)+S(77556) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
792637. CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + CC=CC(=O)C=CC([O])CC(87055) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) S(3734)+S(77472)=S(3673)+S(87055) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
33163. O(39) + CCC=CC=CC([O])CC(4451) CCC=CCC(O)C([O])CC(1439) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.2-8.4-3.2-0.5
Arrhenius(A=(0.00012,'m^3/(mol*s)'), n=3.15, Ea=(266.27,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH)""")
! Template reaction: 1,3_Insertion_ROR ! Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH) O(39)+S(4451)=S(1439) 1.200e+02 3.150 63.640
Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH)
275898. CCC=CCC(O)C([O])CC(1439) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (O_rad/NonDe,O_rad/NonDe)""")
! Template reaction: R_Recombination ! Exact match found for rate rule (O_rad/NonDe,O_rad/NonDe) S(1439)+S(4451)=S(3673) 1.810e+12 0.000 0.000
Exact match found for rate rule (O_rad/NonDe,O_rad/NonDe)
276080. OH(2) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) CCC=CCC(O)C(CC)OO(672) + CCC=CC=CC([O])CC(4451) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-Cs(CsCsH)Os(Cs),OsJ-H)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-Cs(CsCsH)Os(Cs),OsJ-H) OH(2)+S(3673)=S(672)+S(4451) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-Cs(CsCsH)Os(Cs),OsJ-H)
288614. CCC=CCC([O])C(O)CC(1589) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (O_rad/NonDe,O_rad/NonDe)""")
! Template reaction: R_Recombination ! Exact match found for rate rule (O_rad/NonDe,O_rad/NonDe) S(1589)+S(4451)=S(1745) 1.810e+12 0.000 0.000
Exact match found for rate rule (O_rad/NonDe,O_rad/NonDe)
288799. OH(2) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) CCC=CCC(OO)C(O)CC(479) + CCC=CC=CC([O])CC(4451) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-Cs(CsCsH)Os(Cs),OsJ-H)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-Cs(CsCsH)Os(Cs),OsJ-H) OH(2)+S(1745)=S(479)+S(4451) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-Cs(CsCsH)Os(Cs),OsJ-H)
843469. CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CCC=CCC1OC1CC(1825) + CCC=CC=CC([O])CC(4451) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.1+12.1+12.1
Arrhenius(A=(1.38e+12,'s^-1','*|/',1.2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)""")
! Template reaction: Cyclic_Ether_Formation ! Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra) S(3734)=S(1825)+S(4451) 1.380e+12 0.000 0.000
Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)
849434. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + CCC=CC=CC([O])CC(4451) CCC=CCC([O])C(O)CC(1589) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(480)+S(4451)=S(1589)+S(3734) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
851970. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CCC=CC=CC([O])CC(4451) CCC=CCC(O)C([O])CC(1439) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(673)+S(4451)=S(1439)+S(3734) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
860488. C=CC([O])CC(4452) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) C=CC(CC)OOC([CH]CC=CCC)CC(3142) + CCC=CC=CC([O])CC(4451) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(4452)+S(3734)=S(3142)+S(4451) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
862250. CC=CC([O])CC=CCC(2322) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CC=CC(CC=CCC)OOC([CH]CC=CCC)CC(884) + CCC=CC=CC([O])CC(4451) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(2322)+S(3734)=S(884)+S(4451) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
880229. CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) + CC([O])C(=O)C=O(94016) CCC=CC=CC([O])CC(4451) + CCC=CC[CH]C(CC)OOC(C)C(=O)C=O(89892) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(3734)+S(94016)=S(4451)+S(89892) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
883136. CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) + CC=CC(=O)C=CC([O])CC(87055) CCC=CC=CC([O])CC(4451) + CC=CC(=O)C=CC(CC)OOC([CH]CC=CCC)CC(77556) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(3734)+S(87055)=S(4451)+S(77556) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
37243. O(39) + CCC=CC=CC(=O)CC(4937) CCC=CCC(O)C(=O)CC(4416) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.9-8.1-2.9-0.2
Arrhenius(A=(0.000221269,'m^3/(mol*s)'), n=3.13, Ea=(264.994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd/monosub_Cd/monosub,H_OH) for rate rule (Cd/H/De_Cd/H/De,H_OH)""")
! Template reaction: 1,3_Insertion_ROR ! Estimated using template (Cd/monosub_Cd/monosub,H_OH) for rate rule (Cd/H/De_Cd/H/De,H_OH) O(39)+S(4937)=S(4416) 2.213e+02 3.130 63.335
Estimated using template (Cd/monosub_Cd/monosub,H_OH) for rate rule (Cd/H/De_Cd/H/De,H_OH)
884762. OH(2) + CCC=CC=CC([O])CC(4451) O(39) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_pri_rad,Csec_Rrad) for rate rule (O_pri_rad,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_pri_rad,Csec_Rrad) for rate rule (O_pri_rad,C/H/NdDe_Orad) OH(2)+S(4451)=O(39)+S(4937) 1.210e+13 0.000 0.000
Estimated using template (O_pri_rad,Csec_Rrad) for rate rule (O_pri_rad,C/H/NdDe_Orad)
885787. C[CH]C=CCC=CCC(8) + CCC=CC=CC([O])CC(4451) nonadiene(1) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad) C9H15(8)+S(4451)=C9H16(1)+S(4937) 2.560e+13 -0.350 0.000
Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad)
885883. CCC=CCC(O[O])C(O)CC(108) + CCC=CC=CC([O])CC(4451) CCC=CCC(OO)C(O)CC(479) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(108)+S(4451)=S(479)+S(4937) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
886199. CCC=CCC(O)C(CC)O[O](183) + CCC=CC=CC([O])CC(4451) CCC=CCC(O)C(CC)OO(672) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(183)+S(4451)=S(672)+S(4937) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
886515. CC=CC(CC=CCC)O[O](301) + CCC=CC=CC([O])CC(4451) CC=CC(CC=CCC)OO(883) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(301)+S(4451)=S(883)+S(4937) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
886882. CCC=CCC=CC(C)O[O](302) + CCC=CC=CC([O])CC(4451) CCC=CCC=CC(C)OO(1163) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(302)+S(4451)=S(1163)+S(4937) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
888109. CCC=CCC([O])C(O)CC(1589) + CCC=CC=CC([O])CC(4451) CCC=CCC(O)C(O)CC(106) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad) S(1589)+S(4451)=S(106)+S(4937) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)
888932. C=CC(CC)O[O](657) + CCC=CC=CC([O])CC(4451) C=CC(CC)OO(1443) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(657)+S(4451)=S(1443)+S(4937) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
889691. CCC=CCC(O)C([O])CC(1439) + CCC=CC=CC([O])CC(4451) CCC=CCC(O)C(O)CC(106) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad) S(1439)+S(4451)=S(106)+S(4937) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)
892017. CCC(O)[C]=O(3215) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(=O)CC(4937) + CCC(O)C=O(2286) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H/NdDe_Orad) S(3215)+S(4451)=S(4937)+S(2286) 1.810e+14 0.000 0.000
Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H/NdDe_Orad)
892136. CCC(O)C(=O)O[O](8951) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(=O)CC(4937) + CCC(O)C(=O)OO(9092) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(8951)+S(4451)=S(4937)+S(9092) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
892341. [CH2]CC=CCC=CCC(13) + CCC=CC=CC([O])CC(4451) nonadiene(1) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.7+5.7+5.7
Arrhenius(A=(541837,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_pri_rad,Csec_Rrad) for rate rule (C_rad/H2/Cs,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_pri_rad,Csec_Rrad) for rate rule (C_rad/H2/Cs,C/H/NdDe_Orad) C9H15(13)+S(4451)=C9H16(1)+S(4937) 5.418e+11 0.000 -0.043
Estimated using template (C_pri_rad,Csec_Rrad) for rate rule (C_rad/H2/Cs,C/H/NdDe_Orad)
893637. CCC=CC=CC([O])CC(4451) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad) S(4451)+S(10759)=C9H14(276)+S(4937) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)
894089. CCC=CC=CC([O])CC(4451) + C=CC(=CCC=CCC)O[O](14364) CCC=CC=CC(=O)CC(4937) + C=CC(=CCC=CCC)OO(14706) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(4451)+S(14364)=S(4937)+S(14706) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
895077. CCC=CC=CC([O])CC(4451) + C=CC([O])CC(4452) C=CC(O)CC(50) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad) S(4451)+S(4452)=C5H10O(50)+S(4937) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)
896498. CCC=CC=CC([O])CC(4451) + CC=[C]C=O(22744) CC=CC=O(3218) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad) S(4451)+S(22744)=S(3218)+S(4937) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)
896768. CCC=CC=CC([O])CC(4451) + CC=C(C=O)O[O](23456) CCC=CC=CC(=O)CC(4937) + CC=C(C=O)OO(23663) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(4451)+S(23456)=S(4937)+S(23663) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
897468. CC[C]=CCC=CCC(14) + CCC=CC=CC([O])CC(4451) nonadiene(1) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad) C9H15(14)+S(4451)=C9H16(1)+S(4937) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad)
897729. CCC=C[CH]C=CCC(12) + CCC=CC=CC([O])CC(4451) nonadiene(1) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/TwoDe,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/TwoDe,C/H/NdDe_Orad) C9H15(12)+S(4451)=C9H16(1)+S(4937) 2.560e+13 -0.350 0.000
Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/TwoDe,C/H/NdDe_Orad)
900949. CCC=[C]CC=CCC(15) + CCC=CC=CC([O])CC(4451) nonadiene(1) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad) C9H15(15)+S(4451)=C9H16(1)+S(4937) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H/NdDe_Orad)
902325. CCC=CC=CC([O])CC(4451) + C=CC(=O)C(CC=CCC)O[O](60212) CCC=CC=CC(=O)CC(4937) + C=CC(=O)C(CC=CCC)OO(60703) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(4451)+S(60212)=S(4937)+S(60703) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
902973. CCC=CC=CC([O])CC(4451) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.3
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad) S(4451)+S(31566)=C9H14(239)+S(4937) 6.460e+12 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H/NdDe_Orad)
903322. CCC=CC=CC([O])CC(4451) + C[CH]C=C=CC=CCC(31566) CCC=CC=CC(=O)CC(4937) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad) S(4451)+S(31566)=S(4937)+S(27658) 2.560e+13 -0.350 0.000
Estimated using template (C_sec_rad,Csec_Rrad) for rate rule (C_rad/H/OneDeC,C/H/NdDe_Orad)
903426. CCC=CC=CC([O])CC(4451) + CC=CC(=CC=CCC)O[O](68087) CCC=CC=CC(=O)CC(4937) + CC=CC(=CC=CCC)OO(68419) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(4451)+S(68087)=S(4937)+S(68419) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
904700. CCC=CC=CC([O])CC(4451) + CC=CC(=O)C=CC(CC)O[O](76882) CCC=CC=CC(=O)CC(4937) + CC=CC(=O)C=CC(CC)OO(77472) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(4451)+S(76882)=S(4937)+S(77472) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
907399. CCC=CC=CC([O])CC(4451) + [O]OC(=O)C=O(98508) CCC=CC=CC(=O)CC(4937) + O=CC(=O)OO(98777) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(4451)+S(98508)=S(4937)+S(98777) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
908387. CCC=CC=CC([O])CC(4451) + CC=CC(=O)C=CC([O])CC(87055) CCC=CC=CC(=O)CC(4937) + CC=CC(=O)C=CC(O)CC(76877) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad) S(4451)+S(87055)=S(4937)+S(76877) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)
176. OH(2) + CCC=CC[CH]C(O)CC(40) O(39) + CCC=CC=CC(O)CC(48) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Csrad) OH(2)+C9H17O(40)=O(39)+C9H16O(48) 4.820e+13 0.000 0.000
Estimated using template (O_pri_rad,Cpri_Rrad) for rate rule (O_pri_rad,C/H2/De_Csrad)
1377. C[CH]C=CCC=CCC(8) + CCC=CC[CH]C(O)CC(40) nonadiene(1) + CCC=CC=CC(O)CC(48) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad) C9H15(8)+C9H17O(40)=C9H16(1)+C9H16O(48) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)
2275. CCC=CCC(O[O])C(O)CC(108) + CCC=CC[CH]C(O)CC(40) CCC=CC=CC(O)CC(48) + CCC=CCC(OO)C(O)CC(479) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(108)+C9H17O(40)=C9H16O(48)+S(479) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
3418. CCC=CC[CH]C(O)CC(40) + CCC=CCC(O)C(CC)O[O](183) CCC=CC=CC(O)CC(48) + CCC=CCC(O)C(CC)OO(672) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H17O(40)+S(183)=C9H16O(48)+S(672) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
4800. CCC=CC[CH]C(O)CC(40) + CC=CC(CC=CCC)O[O](301) CC=CC(CC=CCC)OO(883) + CCC=CC=CC(O)CC(48) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H17O(40)+S(301)=S(883)+C9H16O(48) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
6822. CCC=CC[CH]C(O)CC(40) + CCC=CCC=CC(C)O[O](302) CCC=CC=CC(O)CC(48) + CCC=CCC=CC(C)OO(1163) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H17O(40)+S(302)=C9H16O(48)+S(1163) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
15882. CCC=CC[CH]C(O)CC(40) + CCC=CCC([O])C(O)CC(1589) CCC=CC=CC(O)CC(48) + CCC=CCC(O)C(O)CC(106) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) C9H17O(40)+S(1589)=C9H16O(48)+S(106) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
24135. CCC=CC[CH]C(O)CC(40) + C=CC(CC)O[O](657) CCC=CC=CC(O)CC(48) + C=CC(CC)OO(1443) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H17O(40)+S(657)=C9H16O(48)+S(1443) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
33306. CCC=CC[CH]C(O)CC(40) + CCC=CCC(O)C([O])CC(1439) CCC=CC=CC(O)CC(48) + CCC=CCC(O)C(O)CC(106) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) C9H17O(40)+S(1439)=C9H16O(48)+S(106) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
60440. O(39) + CCC=CC=CC(O)CC(48) CCC=CCC(O)C(O)CC(106) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.2-8.4-3.2-0.5
Arrhenius(A=(0.00012,'m^3/(mol*s)'), n=3.15, Ea=(266.27,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH)""")
! Template reaction: 1,3_Insertion_ROR ! Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH) O(39)+C9H16O(48)=S(106) 1.200e+02 3.150 63.640
Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH)
70318. CCC=CC[CH]C(O)CC(40) + CCC(O)[C]=O(3215) CCC=CC=CC(O)CC(48) + CCC(O)C=O(2286) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Csrad) C9H17O(40)+S(3215)=C9H16O(48)+S(2286) 3.620e+14 0.000 0.000
Estimated using template (CO_rad,XH_s_Rrad) for rate rule (CO_rad/NonDe,C/H2/De_Csrad)
72451. CCC=CC[CH]C(O)CC(40) + CCC(O)C(=O)O[O](8951) CCC=CC=CC(O)CC(48) + CCC(O)C(=O)OO(9092) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H17O(40)+S(8951)=C9H16O(48)+S(9092) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
76505. CCC=CC[CH]C(O)CC(40) + [CH2]CC=CCC=CCC(13) nonadiene(1) + CCC=CC=CC(O)CC(48) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Csrad) C9H17O(40)+C9H15(13)=C9H16(1)+C9H16O(48) 2.009e+12 0.000 -0.043
Estimated using template (C_pri_rad,Cpri_Rrad) for rate rule (C_rad/H2/Cs,C/H2/De_Csrad)
106097. CCC=CC[CH]C(O)CC(40) + C=C[C]=CCC=CCC(10759) CCC=CC=CC(O)CC(48) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad) C9H17O(40)+S(10759)=C9H16O(48)+C9H14(276) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)
117730. CCC=CC[CH]C(O)CC(40) + C=CC(=CCC=CCC)O[O](14364) CCC=CC=CC(O)CC(48) + C=CC(=CCC=CCC)OO(14706) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H17O(40)+S(14364)=C9H16O(48)+S(14706) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
144000. CCC=CC[CH]C(O)CC(40) + C=CC([O])CC(4452) CCC=CC=CC(O)CC(48) + C=CC(O)CC(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) C9H17O(40)+S(4452)=C9H16O(48)+C5H10O(50) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
187012. CCC=CC[CH]C(O)CC(40) + CC=[C]C=O(22744) CCC=CC=CC(O)CC(48) + CC=CC=O(3218) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad) C9H17O(40)+S(22744)=C9H16O(48)+S(3218) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)
196310. CCC=CC[CH]C(O)CC(40) + CC=C(C=O)O[O](23456) CCC=CC=CC(O)CC(48) + CC=C(C=O)OO(23663) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H17O(40)+S(23456)=C9H16O(48)+S(23663) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
219749. CCC=CC[CH]C(O)CC(40) + CC[C]=CCC=CCC(14) nonadiene(1) + CCC=CC=CC(O)CC(48) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad) C9H17O(40)+C9H15(14)=C9H16(1)+C9H16O(48) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)
228695. OH(2) + CCC=C[CH]C=CCC(12) CCC=CC=CC(O)CC(48) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/CdCs,O_pri_rad)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/CdCs,O_pri_rad) OH(2)+C9H15(12)=C9H16O(48) 1.000e+13 0.000 0.000
Estimated using template (Y_rad,Y_rad) for rate rule (C_rad/H/CdCs,O_pri_rad)
228709. CCC=CC[CH]C(O)CC(40) + CCC=C[CH]C=CCC(12) nonadiene(1) + CCC=CC=CC(O)CC(48) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Csrad) C9H17O(40)+C9H15(12)=C9H16(1)+C9H16O(48) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/TwoDe,C/H2/De_Csrad)
230708. CCC=C[CH]C=CCC(12) + CCC=CCC(O)C(CC)OO(672) CCC=CC=CC(O)CC(48) + CCC=CCC(O)C([O])CC(1439) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) C9H15(12)+S(672)=C9H16O(48)+S(1439) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
230839. CCC=C[CH]C=CCC(12) + CCC=CCC(OO)C(O)CC(479) CCC=CC=CC(O)CC(48) + CCC=CCC([O])C(O)CC(1589) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) C9H15(12)+S(479)=C9H16O(48)+S(1589) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
234105. CC[CH]C(O)CC=CCC(41) + CCC=CC=CC(O)CC(48) CCC=C[CH]C=CCC(12) + CCC=CCC(O)C(O)CC(106) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH) C9H17O(41)+C9H16O(48)=C9H15(12)+S(106) 2.086e-03 4.623 36.696
Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)
234107. CCC=CC[CH]C(O)CC(40) + CCC=CC=CC(O)CC(48) CCC=C[CH]C=CCC(12) + CCC=CCC(O)C(O)CC(106) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH) C9H17O(40)+C9H16O(48)=C9H15(12)+S(106) 2.086e-03 4.623 36.696
Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)
234248. CC=CC(CC=CCC)OO(883) + CCC=C[CH]C=CCC(12) CCC=CC=CC(O)CC(48) + CC=CC([O])CC=CCC(2322) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) S(883)+C9H15(12)=C9H16O(48)+S(2322) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
236393. CCC=C[CH]C=CCC(12) + C=CC(CC)OO(1443) CCC=CC=CC(O)CC(48) + C=CC([O])CC(4452) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) C9H15(12)+S(1443)=C9H16O(48)+S(4452) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
267397. O(39) + CC=CC=CC=CCC(239) CCC=CC=CC(O)CC(48) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.5-7.8-2.7-0.0
Arrhenius(A=(0.000408,'m^3/(mol*s)'), n=3.11, Ea=(263.718,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/Nd_Cd/H/De,H_OH)""")
! Template reaction: 1,3_Insertion_ROR ! Exact match found for rate rule (Cd/H/Nd_Cd/H/De,H_OH) O(39)+C9H14(239)=C9H16O(48) 4.080e+02 3.110 63.030
Exact match found for rate rule (Cd/H/Nd_Cd/H/De,H_OH)
287482. CCC=CC=CC(O)CC(48) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CCC=C[CH]C=CCC(12) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH) C9H16O(48)+S(3734)=C9H15(12)+S(3673) 2.086e-03 4.623 36.696
Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)
361936. CCC=CC=CC(O)CC(48) + [CH2]C=CCC(10) C=CC(O)CC(50) + CCC=C[CH]C=CCC(12) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.3-5.9-1.8+0.5
Arrhenius(A=(8.74788e-12,'m^3/(mol*s)'), n=4.9954, Ea=(188.345,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs,CsJ-OneDe) for rate rule (O-HCs(CdCsH),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs,CsJ-OneDe) for rate rule (O-HCs(CdCsH),CsJ-CdCsH) C9H16O(48)+C5H9(10)=C5H10O(50)+C9H15(12) 8.748e-06 4.995 45.016
Estimated using template (O-HCs,CsJ-OneDe) for rate rule (O-HCs(CdCsH),CsJ-CdCsH)
363113. CCC=CC[CH]C(O)CC(40) + CCC=[C]CC=CCC(15) nonadiene(1) + CCC=CC=CC(O)CC(48) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad) C9H17O(40)+C9H15(15)=C9H16(1)+C9H16O(48) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/NonDeC,C/H2/De_Csrad)
397752. CCC=C[CH]C=CCC(12) + CC=C(C=O)OO(23663) CCC=CC=CC(O)CC(48) + CC=C([O])C=O(56378) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH) C9H15(12)+S(23663)=C9H16O(48)+S(56378) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)
407719. CCC=C[CH]C=CCC(12) + C=CC(=CCC=CCC)OO(14706) CCC=CC=CC(O)CC(48) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH) C9H15(12)+S(14706)=C9H16O(48)+S(57653) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)
435334. CCC=CC[CH]C(O)CC(40) + C=CC(=O)C(CC=CCC)O[O](60212) CCC=CC=CC(O)CC(48) + C=CC(=O)C(CC=CCC)OO(60703) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H17O(40)+S(60212)=C9H16O(48)+S(60703) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
467728. CCC=CC[CH]C(O)CC(40) + C[CH]C=C=CC=CCC(31566) CCC=CC=CC(O)CC(48) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad) C9H17O(40)+S(31566)=C9H16O(48)+C9H14(239) 1.292e+13 -0.140 0.000
Estimated using template (Cd_rad,XH_s_Rrad) for rate rule (Cd_rad/OneDe,C/H2/De_Csrad)
468006. CCC=CC[CH]C(O)CC(40) + C[CH]C=C=CC=CCC(31566) CCC=CC=CC(O)CC(48) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.3+4.7+5.0
Arrhenius(A=(0.0262968,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad) C9H17O(40)+S(31566)=C9H16O(48)+S(27658) 2.630e+04 2.000 0.570
Estimated using template (C_sec_rad,Cpri_Rrad) for rate rule (C_rad/H/OneDeC,C/H2/De_Csrad)
490518. CCC=CC[CH]C(O)CC(40) + CC=CC(=CC=CCC)O[O](68087) CCC=CC=CC(O)CC(48) + CC=CC(=CC=CCC)OO(68419) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H17O(40)+S(68087)=C9H16O(48)+S(68419) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
521709. CCC=C[CH]C=CCC(12) + CC=CC(=CC=CCC)OO(68419) CCC=CC=CC(O)CC(48) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH) C9H15(12)+S(68419)=C9H16O(48)+S(73769) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CdCsH)
557986. CCC=CC[CH]C(O)CC(40) + CC=CC(=O)C=CC(CC)O[O](76882) CCC=CC=CC(O)CC(48) + CC=CC(=O)C=CC(CC)OO(77472) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H17O(40)+S(76882)=C9H16O(48)+S(77472) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
613092. CCC=C[CH]C=CCC(12) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CC=CC(O)CC(48) + CC=CC(=O)C=CC([O])CC(87055) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) C9H15(12)+S(77472)=C9H16O(48)+S(87055) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
713687. CCC=CC[CH]C(O)CC(40) + [O]OC(=O)C=O(98508) CCC=CC=CC(O)CC(48) + O=CC(=O)OO(98777) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H17O(40)+S(98508)=C9H16O(48)+S(98777) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
775611. CCC=CC[CH]C(O)CC(40) + CC=CC(=O)C=CC([O])CC(87055) CCC=CC=CC(O)CC(48) + CC=CC(=O)C=CC(O)CC(76877) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) C9H17O(40)+S(87055)=C9H16O(48)+S(76877) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
827983. CCC=CC=CC(O)CC(48) + CC=CC([O])=CC=CCC(73769) CCC=C[CH]C=CCC(12) + CC=CC(=O)C=CC(O)CC(76877) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.3-5.9-1.8+0.5
Arrhenius(A=(8.74788e-12,'m^3/(mol*s)'), n=4.9954, Ea=(188.345,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs,CsJ-OneDe) for rate rule (O-HCs(CdCsH),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs,CsJ-OneDe) for rate rule (O-HCs(CdCsH),CsJ-CdCsH) C9H16O(48)+S(73769)=C9H15(12)+S(76877) 8.748e-06 4.995 45.016
Estimated using template (O-HCs,CsJ-OneDe) for rate rule (O-HCs(CdCsH),CsJ-CdCsH)
884749. nonadiene(1) + CCC=CC=CC([O])CC(4451) C[CH]C=CCC=CCC(8) + CCC=CC=CC(O)CC(48) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.6+5.1
Arrhenius(A=(475.72,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC) C9H16(1)+S(4451)=C9H15(8)+C9H16O(48) 4.757e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)
884750. nonadiene(1) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CCC=C[CH]C=CCC(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,O_rad/NonDeC) C9H16(1)+S(4451)=C9H16O(48)+C9H15(12) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,O_rad/NonDeC)
884751. CCC=CC=CC(O)CC(48) + [CH2]CC=CCC=CCC(13) nonadiene(1) + CCC=CC=CC([O])CC(4451) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.5+3.7+4.4
Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (C/H3/Cs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,O_rad/NonDeC) C9H16O(48)+C9H15(13)=C9H16(1)+S(4451) 1.440e+01 3.100 8.940
Exact match found for rate rule (C/H3/Cs,O_rad/NonDeC)
884752. CCC=CC=CC(O)CC(48) + CC[C]=CCC=CCC(14) nonadiene(1) + CCC=CC=CC([O])CC(4451) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC) C9H16O(48)+C9H15(14)=C9H16(1)+S(4451) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)
884753. CCC=CC=CC(O)CC(48) + CCC=[C]CC=CCC(15) nonadiene(1) + CCC=CC=CC([O])CC(4451) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC) C9H16O(48)+C9H15(15)=C9H16(1)+S(4451) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeC,Cd_rad/NonDeC)
884827. CCC=CC[CH]C(O)CC(40) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CCC=CC=CC(O)CC(48) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) C9H17O(40)+S(4451)=C9H16O(48)+C9H16O(48) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
885431. OH(2) + CCC=CC=CC(O)CC(48) O(39) + CCC=CC=CC([O])CC(4451) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.7+6.2+6.6
Arrhenius(A=(17.3,'cm^3/(mol*s)'), n=3.4, Ea=(-4.76976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule (O_pri,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (O_pri,O_rad/NonDeC) OH(2)+C9H16O(48)=O(39)+S(4451) 1.730e+01 3.400 -1.140
Exact match found for rate rule (O_pri,O_rad/NonDeC)
885437. C[CH]C=CCC=CCC(8) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) C9H15(8)+S(4451)=C9H16O(48)+C9H14(239) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
885786. C[CH]C=CCC=CCC(8) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cmethyl_Csrad) C9H15(8)+S(4451)=C9H16O(48)+C9H14(276) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cmethyl_Csrad)
887383. CCC=CCC(O)C(CC)OO(672) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CCC=CCC(O)C(CC)O[O](183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC) S(672)+S(4451)=C9H16O(48)+S(183) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)
887537. CCC=CCC(OO)C(O)CC(479) + CCC=CC=CC([O])CC(4451) CCC=CCC(O[O])C(O)CC(108) + CCC=CC=CC(O)CC(48) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC) S(479)+S(4451)=S(108)+C9H16O(48) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (ROOH_sec,O_rad/NonDeC)
887557. CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) S(480)+S(4451)=C9H16O(48)+S(1745) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
888914. CCC(O)C=O(2286) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CCC(O)[C]=O(3215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+4.7+5.2
Arrhenius(A=(3.01e+06,'m^3/(mol*s)'), n=0, Ea=(49.8733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (CO_sec,O_sec_rad) for rate rule (CO/H/Cs\Cs|Cs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (CO_sec,O_sec_rad) for rate rule (CO/H/Cs\Cs|Cs,O_rad/NonDeC) S(2286)+S(4451)=C9H16O(48)+S(3215) 3.010e+12 0.000 11.920
Estimated using template (CO_sec,O_sec_rad) for rate rule (CO/H/Cs\Cs|Cs,O_rad/NonDeC)
889139. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) S(673)+S(4451)=C9H16O(48)+S(3673) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
889690. CCC=CCC(O)C([O])CC(1439) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdNd_Orad) S(1439)+S(4451)=C9H16O(48)+S(4416) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdNd_Orad)
891626. CCC=CC=CC(O)CC(48) + CCC=CCC(O)C([O])CC(1439) CCC=CCC(O)C(O)CC(106) + CCC=CC=CC([O])CC(4451) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC) C9H16O(48)+S(1439)=S(106)+S(4451) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)
891627. CCC=CC=CC(O)CC(48) + CCC=CCC([O])C(O)CC(1589) CCC=CCC(O)C(O)CC(106) + CCC=CC=CC([O])CC(4451) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC) C9H16O(48)+S(1589)=S(106)+S(4451) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)
891817. CC=CC(CC=CCC)OO(883) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CC=CC(CC=CCC)O[O](301) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(883)+S(4451)=C9H16O(48)+S(301) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
891997. CCC=CCC=CC(C)OO(1163) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CCC=CCC=CC(C)O[O](302) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1163)+S(4451)=C9H16O(48)+S(302) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
892340. [CH2]CC=CCC=CCC(13) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad) C9H15(13)+S(4451)=C9H16O(48)+C9H14(276) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Csrad)
892874. C=CC=CCC=CCC(276) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + C=C[C]=CCC=CCC(10759) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.0+5.8+6.3
Arrhenius(A=(0.934729,'m^3/(mol*s)'), n=2.095, Ea=(23.1842,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC) C9H14(276)+S(4451)=C9H16O(48)+S(10759) 9.347e+05 2.095 5.541
Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)
893616. CCC(O)C(=O)OO(9092) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CCC(O)C(=O)O[O](8951) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(9092)+S(4451)=C9H16O(48)+S(8951) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
894623. C=CC(CC)OO(1443) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + C=CC(CC)O[O](657) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1443)+S(4451)=C9H16O(48)+S(657) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
895076. CCC=CC=CC([O])CC(4451) + C=CC([O])CC(4452) CCC=CC=CC(O)CC(48) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad) S(4451)+S(4452)=C9H16O(48)+S(4939) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)
896480. CC=CC=O(3218) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CC=[C]C=O(22744) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.8+6.3
Arrhenius(A=(0.934729,'m^3/(mol*s)'), n=2.095, Ea=(22.3544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/CO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/CO,O_rad/NonDeC) S(3218)+S(4451)=C9H16O(48)+S(22744) 9.347e+05 2.095 5.343
Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/CO,O_rad/NonDeC)
897728. CCC=C[CH]C=CCC(12) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cdpri_Csrad) C9H15(12)+S(4451)=C9H16O(48)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,Cdpri_Csrad)
897917. CCC=C[CH]C=CCC(12) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CC=CC=CC=CCC(239) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/Nd_Csrad) C9H15(12)+S(4451)=C9H16O(48)+C9H14(239) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/Nd_Csrad)
898751. CCC=CC=CC([O])CC(4451) + CCC=C=CC=CCC(27658) CCC=CC=CC(O)CC(48) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC) S(4451)+S(27658)=C9H16O(48)+S(31566) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCs,O_rad/NonDeC)
898953. CC=CC=CC=CCC(239) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.0+5.8+6.3
Arrhenius(A=(0.934729,'m^3/(mol*s)'), n=2.095, Ea=(23.1838,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC) C9H14(239)+S(4451)=C9H16O(48)+S(31566) 9.347e+05 2.095 5.541
Estimated using average of templates (X_H,O_sec_rad) + (Cd_H,O_rad) for rate rule (Cd/H/Cd,O_rad/NonDeC)
900928. C=CC(O)CC(50) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + C=CC([O])CC(4452) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC) C5H10O(50)+S(4451)=C9H16O(48)+S(4452) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)
900947. CCC=[C]CC=CCC(15) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Cdrad) C9H15(15)+S(4451)=C9H16O(48)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H2/De_Cdrad)
901570. CCC=CC=CC([O])CC(4451) + CC=C(C=O)OO(23663) CCC=CC=CC(O)CC(48) + CC=C(C=O)O[O](23456) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(4451)+S(23663)=C9H16O(48)+S(23456) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
901773. CCC=CC=CC([O])CC(4451) + C=CC(=CCC=CCC)OO(14706) CCC=CC=CC(O)CC(48) + C=CC(=CCC=CCC)O[O](14364) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(4451)+S(14706)=C9H16O(48)+S(14364) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
902946. CCC=CC=CC([O])CC(4451) + C=CC(=O)C(CC=CCC)OO(60703) CCC=CC=CC(O)CC(48) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(4451)+S(60703)=C9H16O(48)+S(60212) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
904060. CCC=CC=CC([O])CC(4451) + CC=CC(=CC=CCC)OO(68419) CCC=CC=CC(O)CC(48) + CC=CC(=CC=CCC)O[O](68087) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(4451)+S(68419)=C9H16O(48)+S(68087) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
905754. CCC=CC=CC([O])CC(4451) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CC=CC(O)CC(48) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(4451)+S(77472)=C9H16O(48)+S(76882) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
907703. CCC=CC=CC([O])CC(4451) + O=CC(=O)OO(98777) CCC=CC=CC(O)CC(48) + [O]OC(=O)C=O(98508) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(4451)+S(98777)=C9H16O(48)+S(98508) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
908386. CCC=CC=CC([O])CC(4451) + CC=CC(=O)C=CC([O])CC(87055) CCC=CC=CC(O)CC(48) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad) S(4451)+S(87055)=C9H16O(48)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)
909242. CCC=CC=CC([O])CC(4451) + CC=CC(=O)C=CC(O)CC(76877) CCC=CC=CC(O)CC(48) + CC=CC(=O)C=CC([O])CC(87055) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC) S(4451)+S(76877)=C9H16O(48)+S(87055) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeC,O_rad/NonDeC)
909970. CCC=CC=CC([O])CC(4451) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad) S(4451)+S(4451)=C9H16O(48)+S(4937) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeC,C/H/NdDe_Orad)
51384. O(39) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CC[CH]C(CC=CCC)OOC(CC)C(O)CC=CCC(674) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.2-8.4-3.2-0.5
Arrhenius(A=(0.00012,'m^3/(mol*s)'), n=3.15, Ea=(266.27,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH)""")
! Template reaction: 1,3_Insertion_ROR ! Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH) O(39)+S(6653)=S(674) 1.200e+02 3.150 63.640
Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH)
233360. CCC=CC[CH]C(O)CC(40) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CCC=C[CH]C=CCC(12) + CC[CH]C(CC=CCC)OOC(CC=CCC)C(O)CC(481) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(40)+S(6653)=C9H15(12)+S(481) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
233970. CC[CH]C(O)CC=CCC(41) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CCC=C[CH]C=CCC(12) + CC[CH]C(CC=CCC)OOC(CC)C(O)CC=CCC(674) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(41)+S(6653)=C9H15(12)+S(674) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
238552. [CH2]C=CCC(10) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CCC=C[CH]C=CCC(12) + C=CC(CC)OOC([CH]CC)CC=CCC(3405) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9-1.3+1.6+3.1
Arrhenius(A=(2.03427e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) C5H9(10)+S(6653)=C9H15(12)+S(3405) 2.034e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
239002. nonadiene(1) + CCC=CC=CC(CC)O[O](655) CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.7+5.4
Arrhenius(A=(92.4,'cm^3/(mol*s)'), n=3.09, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)""")
! Template reaction: R_Addition_MultipleBond ! Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os) C9H16(1)+S(655)=S(6653) 9.240e+01 3.090 7.200
Exact match found for rate rule (Cds-CsH_Cds-CsH,OJ-Os)
288586. OH(2) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (Y_rad,Y_rad) for rate rule (O_pri_rad,C_rad/H/NonDeC)""")
! Template reaction: R_Recombination ! Estimated using template (Y_rad,Y_rad) for rate rule (O_pri_rad,C_rad/H/NonDeC) OH(2)+S(6653)=S(1745) 1.000e+13 0.000 0.000
Estimated using template (Y_rad,Y_rad) for rate rule (O_pri_rad,C_rad/H/NonDeC)
289056. CCC=CCC(O)C(O)CC(106) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CCC=CC[CH]C(O)CC(40) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH) S(106)+S(6653)=C9H17O(40)+S(1745) 2.086e-03 4.623 36.696
Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH)
289294. CCC=CCC(O)C(O)CC(106) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CC[CH]C(O)CC=CCC(41) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH) S(106)+S(6653)=C9H17O(41)+S(1745) 2.086e-03 4.623 36.696
Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH)
291762. CCC=CCC(OO)C(O)CC(479) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CCC=CCC([O])C(O)CC(1589) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) S(479)+S(6653)=S(1589)+S(1745) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
292130. C=CC(O)CC(50) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) [CH2]C=CCC(10) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH) C5H10O(50)+S(6653)=C5H9(10)+S(1745) 2.086e-03 4.623 36.696
Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)
293083. CCC=CCC(O)C(CC)OO(672) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CCC=CCC(O)C([O])CC(1439) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) S(672)+S(6653)=S(1439)+S(1745) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
297786. C=CC(CC)OO(1443) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + C=CC([O])CC(4452) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) S(1443)+S(6653)=S(1745)+S(4452) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
298732. CC=CC(CC=CCC)OO(883) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CC=CC([O])CC=CCC(2322) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) S(883)+S(6653)=S(2322)+S(1745) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
300199. CCC=CC=CC(O)CC(48) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CCC=C[CH]C=CCC(12) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH) C9H16O(48)+S(6653)=C9H15(12)+S(1745) 2.086e-03 4.623 36.696
Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)
431859. CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) + C=CC(=CCC=CCC)OO(14706) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH) S(6653)+S(14706)=S(1745)+S(57653) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)
550440. CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) + CC=CC(=O)C=CC(O)CC(76877) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH) S(6653)+S(76877)=S(1745)+S(73769) 2.086e-03 4.623 36.696
Estimated using template (O-HCs,CsJ-CsCsH) for rate rule (O-HCs(CdCsH),CsJ-CsCsH)
550583. CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) + CC=CC(=CC=CCC)OO(68419) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH) S(6653)+S(68419)=S(1745)+S(73769) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)
631778. CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) + CC=C(C=O)OO(23663) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + CC=C([O])C=O(56378) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH) S(6653)+S(23663)=S(1745)+S(56378) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs,CsJ-CsCsH)
793020. CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + CC=CC(=O)C=CC([O])CC(87055) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) S(6653)+S(77472)=S(1745)+S(87055) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
867595. CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2-2.8+0.7+2.6
Arrhenius(A=(2.08552e-09,'m^3/(mol*s)'), n=4.62276, Ea=(153.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH) S(3673)+S(6653)=S(1745)+S(3734) 2.086e-03 4.623 36.696
Estimated using template (O-HCs(NonDe),CsJ-CsCsH) for rate rule (O-HCs(CsCsH),CsJ-CsCsH)
888542. CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CCC=CCC1OC1CC(1825) + CCC=CC=CC([O])CC(4451) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.1+12.1+12.1
Arrhenius(A=(1.38e+12,'s^-1','*|/',1.2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)""")
! Template reaction: Cyclic_Ether_Formation ! Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra) S(6653)=S(1825)+S(4451) 1.380e+12 0.000 0.000
Estimated using template (R2OOR_S,C_sec_rad_intra) for rate rule (R2OOR_S,C_rad/H/NonDeC_intra)
890707. CC[CH]C(CC=CCC)OOC(CC=CCC)C(O)CC(481) + CCC=CC=CC([O])CC(4451) CCC=CCC([O])C(O)CC(1589) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(481)+S(4451)=S(1589)+S(6653) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
891466. CC[CH]C(CC=CCC)OOC(CC)C(O)CC=CCC(674) + CCC=CC=CC([O])CC(4451) CCC=CCC(O)C([O])CC(1439) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(674)+S(4451)=S(1439)+S(6653) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
897439. C=CC([O])CC(4452) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) C=CC(CC)OOC([CH]CC)CC=CCC(3405) + CCC=CC=CC([O])CC(4451) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-7.3-2.0+0.7
Arrhenius(A=(6.83282e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs) S(4452)+S(6653)=S(3405)+S(4451) 6.833e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-Cs)
9029. O(39) + CCC=CC=CC(CC)OO(1441) CCC=CCC(O)C(CC)OO(672) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.2-8.4-3.2-0.5
Arrhenius(A=(0.00012,'m^3/(mol*s)'), n=3.15, Ea=(266.27,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH)""")
! Template reaction: 1,3_Insertion_ROR ! Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH) O(39)+S(1441)=S(672) 1.200e+02 3.150 63.640
Exact match found for rate rule (Cd/H/De_Cd/H/Nd,H_OH)
230704. CC[CH]C(O)CC=CCC(41) + CCC=CC=CC(CC)OO(1441) CCC=C[CH]C=CCC(12) + CCC=CCC(O)C(CC)OO(672) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(41)+S(1441)=C9H15(12)+S(672) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
230835. CCC=CC[CH]C(O)CC(40) + CCC=CC=CC(CC)OO(1441) CCC=C[CH]C=CCC(12) + CCC=CCC(OO)C(O)CC(479) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH) C9H17O(40)+S(1441)=C9H15(12)+S(479) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CsCsH)
234246. C[CH]C=CCC=CCC(8) + CCC=CC=CC(CC)OO(1441) CC=CC(CC=CCC)OO(883) + CCC=C[CH]C=CCC(12) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) C9H15(8)+S(1441)=S(883)+C9H15(12) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
234389. C[CH]C=CCC=CCC(8) + CCC=CC=CC(CC)OO(1441) CCC=C[CH]C=CCC(12) + CCC=CCC=CC(C)OO(1163) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) C9H15(8)+S(1441)=C9H15(12)+S(1163) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
235648. CCC=CC=CC(CC)OO(1441) + CCC(O)[C]=O(3215) CCC=C[CH]C=CCC(12) + CCC(O)C(=O)OO(9092) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ) S(1441)+S(3215)=C9H15(12)+S(9092) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)
236391. [CH2]C=CCC(10) + CCC=CC=CC(CC)OO(1441) CCC=C[CH]C=CCC(12) + C=CC(CC)OO(1443) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) C5H9(10)+S(1441)=C9H15(12)+S(1443) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
238996. nonadiene(1) + CCC=CC=CC(CC)O[O](655) C[CH]C=CCC=CCC(8) + CCC=CC=CC(CC)OO(1441) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(2.964e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) C9H16(1)+S(655)=C9H15(8)+S(1441) 2.964e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
238997. nonadiene(1) + CCC=CC=CC(CC)O[O](655) CCC=C[CH]C=CCC(12) + CCC=CC=CC(CC)OO(1441) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.8
Arrhenius(A=(237.86,'m^3/(mol*s)'), n=1.07825, Ea=(43.4843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC) C9H16(1)+S(655)=C9H15(12)+S(1441) 2.379e+08 1.078 10.393
Estimated using template (C_sec,O_sec_rad) for rate rule (C/H2/CdCd,OOC)
238998. [CH2]CC=CCC=CCC(13) + CCC=CC=CC(CC)OO(1441) nonadiene(1) + CCC=CC=CC(CC)O[O](655) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.7+4.3+4.8
Arrhenius(A=(7.98473e-07,'m^3/(mol*s)'), n=3.338, Ea=(4.86181,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H3/Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H3/Cs,OOC) C9H15(13)+S(1441)=C9H16(1)+S(655) 7.985e-01 3.338 1.162
Exact match found for rate rule (C/H3/Cs,OOC)
238999. CC[C]=CCC=CCC(14) + CCC=CC=CC(CC)OO(1441) nonadiene(1) + CCC=CC=CC(CC)O[O](655) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(14)+S(1441)=C9H16(1)+S(655) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
239000. CCC=[C]CC=CCC(15) + CCC=CC=CC(CC)OO(1441) nonadiene(1) + CCC=CC=CC(CC)O[O](655) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (Cd/H/NonDeC,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (Cd/H/NonDeC,OOC) C9H15(15)+S(1441)=C9H16(1)+S(655) 4.375e-01 3.590 -4.030
Exact match found for rate rule (Cd/H/NonDeC,OOC)
239074. CCC=CC[CH]C(O)CC(40) + CCC=CC=CC(CC)O[O](655) CCC=CC=CC(O)CC(48) + CCC=CC=CC(CC)OO(1441) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H17O(40)+S(655)=C9H16O(48)+S(1441) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
239675. OH(2) + CCC=CC=CC(CC)OO(1441) O(39) + CCC=CC=CC(CC)O[O](655) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.4+6.7
Arrhenius(A=(0.0292058,'m^3/(mol*s)'), n=2.46667, Ea=(-3.01945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad) OH(2)+S(1441)=O(39)+S(655) 2.921e+04 2.467 -0.722
Estimated using template (O_sec,O_pri_rad) for rate rule (O/H/NonDeO,O_pri_rad)
239680. C[CH]C=CCC=CCC(8) + CCC=CC=CC(CC)O[O](655) CC=CC=CC=CCC(239) + CCC=CC=CC(CC)OO(1441) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(8)+S(655)=C9H14(239)+S(1441) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
240030. C[CH]C=CCC=CCC(8) + CCC=CC=CC(CC)O[O](655) CCC=CC=CC(CC)OO(1441) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(20556,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad) C9H15(8)+S(655)=S(1441)+C9H14(276) 2.056e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cmethyl_Csrad)
241610. CCC=CCC(O)C(CC)O[O](183) + CCC=CC=CC(CC)OO(1441) CCC=CCC(O)C(CC)OO(672) + CCC=CC=CC(CC)O[O](655) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(183)+S(1441)=S(672)+S(655) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
241761. CCC=CCC(O[O])C(O)CC(108) + CCC=CC=CC(CC)OO(1441) CCC=CC=CC(CC)O[O](655) + CCC=CCC(OO)C(O)CC(479) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(108)+S(1441)=S(655)+S(479) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
241778. CCC=CC=CC(CC)O[O](655) + CCC=CC[CH]C(CC)OOC(CC=CCC)C(O)CC(480) CCC=CC=CC(CC)OO(1441) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(655)+S(480)=S(1441)+S(1745) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
243130. CCC=CC=CC(CC)OO(1441) + CCC(O)[C]=O(3215) CCC=CC=CC(CC)O[O](655) + CCC(O)C=O(2286) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.2+5.0+5.6
Arrhenius(A=(9.569e-10,'m^3/(mol*s)'), n=4.45, Ea=(2.25936,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC) S(1441)+S(3215)=S(655)+S(2286) 9.569e-04 4.450 0.540
Exact match found for rate rule (CO/H/Cs\Cs|Cs,OOC)
243349. CCC=CC[CH]C(CC)OOC(CC)C(O)CC=CCC(673) + CCC=CC=CC(CC)O[O](655) CCC=CC=CC(CC)OO(1441) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) S(673)+S(655)=S(1441)+S(3673) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
243896. CCC=CCC(O)C([O])CC(1439) + CCC=CC=CC(CC)O[O](655) CCC=CC=CC(CC)OO(1441) + CCC=CCC(O)C(=O)CC(4416) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad) S(1439)+S(655)=S(1441)+S(4416) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdNd_Orad)
245814. CCC=CCC(O)C([O])CC(1439) + CCC=CC=CC(CC)OO(1441) CCC=CC=CC(CC)O[O](655) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1439)+S(1441)=S(655)+S(106) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
245815. CCC=CC=CC(CC)OO(1441) + CCC=CCC([O])C(O)CC(1589) CCC=CC=CC(CC)O[O](655) + CCC=CCC(O)C(O)CC(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1441)+S(1589)=S(655)+S(106) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
246001. CC=CC(CC=CCC)OO(883) + CCC=CC=CC(CC)O[O](655) CCC=CC=CC(CC)OO(1441) + CC=CC(CC=CCC)O[O](301) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(883)+S(655)=S(1441)+S(301) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
246179. CCC=CCC=CC(C)OO(1163) + CCC=CC=CC(CC)O[O](655) CCC=CC=CC(CC)OO(1441) + CCC=CCC=CC(C)O[O](302) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1163)+S(655)=S(1441)+S(302) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
246510. [CH2]CC=CCC=CCC(13) + CCC=CC=CC(CC)O[O](655) CCC=CC=CC(CC)OO(1441) + C=CC=CCC=CCC(276) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad) C9H15(13)+S(655)=S(1441)+C9H14(276) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Csrad)
247045. CCC=CC=CC(CC)OO(1441) + C=C[C]=CCC=CCC(10759) C=CC=CCC=CCC(276) + CCC=CC=CC(CC)O[O](655) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(1441)+S(10759)=C9H14(276)+S(655) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
247779. CCC=CC=CC(CC)OO(1441) + CCC(O)C(=O)O[O](8951) CCC=CC=CC(CC)O[O](655) + CCC(O)C(=O)OO(9092) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1441)+S(8951)=S(655)+S(9092) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
248780. C=CC(CC)OO(1443) + CCC=CC=CC(CC)O[O](655) CCC=CC=CC(CC)OO(1441) + C=CC(CC)O[O](657) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1443)+S(655)=S(1441)+S(657) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
249230. CCC=CC=CC(CC)O[O](655) + C=CC([O])CC(4452) CCC=CC=CC(CC)OO(1441) + C=CC(=O)CC(4939) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(655)+S(4452)=S(1441)+S(4939) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
250632. CCC=CC=CC(CC)OO(1441) + CC=[C]C=O(22744) CCC=CC=CC(CC)O[O](655) + CC=CC=O(3218) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO) S(1441)+S(22744)=S(655)+S(3218) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/CO)
251872. CCC=C[CH]C=CCC(12) + CCC=CC=CC(CC)O[O](655) CCC=CC=CC(CC)OO(1441) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad) C9H15(12)+S(655)=S(1441)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,Cdpri_Csrad)
252062. CCC=C[CH]C=CCC(12) + CCC=CC=CC(CC)O[O](655) CC=CC=CC=CCC(239) + CCC=CC=CC(CC)OO(1441) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad) C9H15(12)+S(655)=C9H14(239)+S(1441) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/Nd_Csrad)
266701. CCC=CC=CC(CC)O[O](655) + CCC=C=CC=CCC(27658) CCC=CC=CC(CC)OO(1441) + C[CH]C=C=CC=CCC(31566) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(1.482e-08,'m^3/(mol*s)'), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), comment="""Exact match found for rate rule (C/H2/CdCs,OOC)""")
! Template reaction: H_Abstraction ! Exact match found for rate rule (C/H2/CdCs,OOC) S(655)+S(27658)=S(1441)+S(31566) 1.482e-02 4.313 8.016
Exact match found for rate rule (C/H2/CdCs,OOC)
275476. CCC=CC=CC(CC)OO(1441) + C[CH]C=C=CC=CCC(31566) CC=CC=CC=CCC(239) + CCC=CC=CC(CC)O[O](655) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.3+5.6+5.9
Arrhenius(A=(4.375e-07,'m^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd) S(1441)+S(31566)=C9H14(239)+S(655) 4.375e-01 3.590 -4.030
Estimated using template (O_sec,Cd_sec_rad) for rate rule (O/H/NonDeO,Cd_rad/Cd)
276081. OH(2) + CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) CCC=CCC(O)C([O])CC(1439) + CCC=CC=CC(CC)OO(1441) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-H)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-H) OH(2)+S(3673)=S(1439)+S(1441) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-H)
288800. OH(2) + CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) CCC=CC=CC(CC)OO(1441) + CCC=CCC([O])C(O)CC(1589) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-H)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-H) OH(2)+S(1745)=S(1441)+S(1589) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-COss,OsJ-H)
362029. CCC=CC=CC(CC)OO(1441) + C=CC([O])CC(4452) C=CC(O)CC(50) + CCC=CC=CC(CC)O[O](655) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1441)+S(4452)=C5H10O(50)+S(655) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
372202. CCC=[C]CC=CCC(15) + CCC=CC=CC(CC)O[O](655) CCC=CC=CC(CC)OO(1441) + CCC=C=CC=CCC(27658) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.4+7.5
Arrhenius(A=(13704,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad) C9H15(15)+S(655)=S(1441)+S(27658) 1.370e+10 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H2/De_Cdrad)
397750. CCC=CC=CC(CC)OO(1441) + CC=[C]C=O(22744) CCC=C[CH]C=CCC(12) + CC=C(C=O)OO(23663) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-CO)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-CO) S(1441)+S(22744)=C9H15(12)+S(23663) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-CO)
397865. CCC=CC=CC(CC)OO(1441) + CC=C(C=O)O[O](23456) CCC=CC=CC(CC)O[O](655) + CC=C(C=O)OO(23663) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1441)+S(23456)=S(655)+S(23663) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
407717. CCC=CC=CC(CC)OO(1441) + C=C[C]=CCC=CCC(10759) CCC=C[CH]C=CCC(12) + C=CC(=CCC=CCC)OO(14706) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd) S(1441)+S(10759)=C9H15(12)+S(14706) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)
407915. CCC=CC=CC(CC)OO(1441) + C=CC(=CCC=CCC)O[O](14364) CCC=CC=CC(CC)O[O](655) + C=CC(=CCC=CCC)OO(14706) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1441)+S(14364)=S(655)+S(14706) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
464037. CCC=CC=CC(CC)OO(1441) + C=CC([O])=CCC=CCC(57653) CCC=C[CH]C=CCC(12) + C=CC(=O)C(CC=CCC)OO(60703) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH) S(1441)+S(57653)=C9H15(12)+S(60703) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-COCsH)
464235. CCC=CC=CC(CC)O[O](655) + C=CC(=O)C(CC=CCC)OO(60703) CCC=CC=CC(CC)OO(1441) + C=CC(=O)C(CC=CCC)O[O](60212) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(655)+S(60703)=S(1441)+S(60212) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
521711. CCC=CC=CC(CC)OO(1441) + C[CH]C=C=CC=CCC(31566) CCC=C[CH]C=CCC(12) + CC=CC(=CC=CCC)OO(68419) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd) S(1441)+S(31566)=C9H15(12)+S(68419) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CdsJ-Cd)
521903. CCC=CC=CC(CC)OO(1441) + CC=CC(=CC=CCC)O[O](68087) CCC=CC=CC(CC)O[O](655) + CC=CC(=CC=CCC)OO(68419) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1441)+S(68087)=S(655)+S(68419) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
613090. CCC=CC=CC(CC)OO(1441) + CC=CC([O])=CC=CCC(73769) CCC=C[CH]C=CCC(12) + CC=CC(=O)C=CC(CC)OO(77472) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH) S(1441)+S(73769)=C9H15(12)+S(77472) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CsJ-CdCsH)
613288. CCC=CC=CC(CC)O[O](655) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CC=CC(CC)OO(1441) + CC=CC(=O)C=CC(CC)O[O](76882) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(655)+S(77472)=S(1441)+S(76882) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
730447. CCC=CC=CC(CC)OO(1441) + O=[C]C=O(92288) CCC=C[CH]C=CCC(12) + O=CC(=O)OO(98777) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-1.6+1.3+2.8
Arrhenius(A=(1.01714e-06,'m^3/(mol*s)'), n=3.66198, Ea=(125.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ) S(1441)+S(92288)=C9H15(12)+S(98777) 1.017e+00 3.662 29.959
Estimated using template (O-RR,CJ) for rate rule (O-OsCs,CJ)
730544. CCC=CC=CC(CC)OO(1441) + [O]OC(=O)C=O(98508) CCC=CC=CC(CC)O[O](655) + O=CC(=O)OO(98777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(9.2e-08,'m^3/(mol*s)'), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)""")
! Template reaction: H_Abstraction ! Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC) S(1441)+S(98508)=S(655)+S(98777) 9.200e-02 3.960 6.630
Estimated using template (O/H/NonDeO,O_rad/NonDeO) for rate rule (O/H/NonDeO,OOC)
791168. CCC=CC=CC(CC)O[O](655) + CC=CC(=O)C=CC([O])CC(87055) CCC=CC=CC(CC)OO(1441) + CC=CC(=O)C=CC(=O)CC(109270) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(655)+S(87055)=S(1441)+S(109270) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
828179. CCC=CC=CC(CC)OO(1441) + CC=CC(=O)C=CC([O])CC(87055) CCC=CC=CC(CC)O[O](655) + CC=CC(=O)C=CC(O)CC(76877) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1441)+S(87055)=S(655)+S(76877) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
884807. OH(2) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(CC)OO(1441) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.205e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(400,'K'), comment="""Estimated using template (O_sec_rad,O_pri_rad) for rate rule (O_rad/NonDe,O_pri_rad)""")
! Template reaction: R_Recombination ! Estimated using template (O_sec_rad,O_pri_rad) for rate rule (O_rad/NonDe,O_pri_rad) OH(2)+S(4451)=S(1441) 1.205e+12 0.000 0.000
Estimated using template (O_sec_rad,O_pri_rad) for rate rule (O_rad/NonDe,O_pri_rad)
887396. CCC=CCC(O)C(CC)OO(672) + CCC=CC=CC([O])CC(4451) CCC=CCC(O)C([O])CC(1439) + CCC=CC=CC(CC)OO(1441) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs) S(672)+S(4451)=S(1439)+S(1441) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)
887550. CCC=CCC(OO)C(O)CC(479) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(CC)OO(1441) + CCC=CCC([O])C(O)CC(1589) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs) S(479)+S(4451)=S(1441)+S(1589) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)
891646. CC[CH]C(O)CC=CCC(41) + CCC=CC=CC(CC)OO(1441) CCC=CCC(O)C(O)CC(106) + CCC=CC=CC([O])CC(4451) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) C9H17O(41)+S(1441)=S(106)+S(4451) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
891648. CCC=CC[CH]C(O)CC(40) + CCC=CC=CC(CC)OO(1441) CCC=CCC(O)C(O)CC(106) + CCC=CC=CC([O])CC(4451) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) C9H17O(40)+S(1441)=S(106)+S(4451) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
891823. CC=CC(CC=CCC)OO(883) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(CC)OO(1441) + CC=CC([O])CC=CCC(2322) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs) S(883)+S(4451)=S(1441)+S(2322) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)
894627. C=CC(CC)OO(1443) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(CC)OO(1441) + C=CC([O])CC(4452) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs) S(1443)+S(4451)=S(1441)+S(4452) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)
898014. CCC=CC=CC(CC)O[O](655) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(CC)OO(1441) + CCC=CC=CC(=O)CC(4937) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(6852.02,'m^3/(mol*s)'), n=1.00438, Ea=(-2.49994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)""")
! Template reaction: Disproportionation ! Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad) S(655)+S(4451)=S(1441)+S(4937) 6.852e+09 1.004 -0.598
Estimated using template (O_rad,XH_s_Rrad) for rate rule (O_rad/NonDeO,C/H/NdDe_Orad)
899284. CCC=CC=CC(CC)OO(1441) + CCC=CC=CC(CC)OOC([CH]CC=CCC)CC(3734) CCC=CC=CC(CC)OOC(CC)C(O)CC=CCC(3673) + CCC=CC=CC([O])CC(4451) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) S(1441)+S(3734)=S(3673)+S(4451) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
899602. CCC=CC=CC(CC)OO(1441) + CCC=CC=CC(CC)OOC([CH]CC)CC=CCC(6653) CCC=CC=CC(CC)OOC(CC=CCC)C(O)CC(1745) + CCC=CC=CC([O])CC(4451) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH) S(1441)+S(6653)=S(1745)+S(4451) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CsCsH)
900939. [CH2]C=CCC(10) + CCC=CC=CC(CC)OO(1441) C=CC(O)CC(50) + CCC=CC=CC([O])CC(4451) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) C5H9(10)+S(1441)=C5H10O(50)+S(4451) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
901576. CCC=CC=CC([O])CC(4451) + CC=C(C=O)OO(23663) CCC=CC=CC(CC)OO(1441) + CC=C([O])C=O(56378) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(4451)+S(23663)=S(1441)+S(56378) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
901783. CCC=CC=CC([O])CC(4451) + C=CC(=CCC=CCC)OO(14706) CCC=CC=CC(CC)OO(1441) + C=CC([O])=CCC=CCC(57653) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(4451)+S(14706)=S(1441)+S(57653) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
904074. CCC=CC=CC([O])CC(4451) + CC=CC(=CC=CCC)OO(68419) CCC=CC=CC(CC)OO(1441) + CC=CC([O])=CC=CCC(73769) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs) S(4451)+S(68419)=S(1441)+S(73769) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs,OsJ-Cs)
905762. CCC=CC=CC([O])CC(4451) + CC=CC(=O)C=CC(CC)OO(77472) CCC=CC=CC(CC)OO(1441) + CC=CC(=O)C=CC([O])CC(87055) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-7.6-2.3+0.4
Arrhenius(A=(3.41641e-06,'m^3/(mol*s)'), n=3.84646, Ea=(260.837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)""")
! Template reaction: Substitution_O ! Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs) S(4451)+S(77472)=S(1441)+S(87055) 3.416e+00 3.846 62.342
Estimated using template (O-RR,OJ) for rate rule (O-HOs(Cs),OsJ-Cs)
909257. CCC=CC=CC(CC)OO(1441) + CC=CC([O])=CC=CCC(73769) CCC=CC=CC([O])CC(4451) + CC=CC(=O)C=CC(O)CC(76877) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) S(1441)+S(73769)=S(4451)+S(76877) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)
932923. CCC=CC=CC(CC)OO(1441) + CCC=CC=CC([O])CC(4451) CCC=CC=CC(O)CC(48) + CCC=CC=CC(CC)O[O](655) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.2+4.4+5.1
Arrhenius(A=(3.5573e-06,'m^3/(mol*s)'), n=3.46667, Ea=(33.3883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)""")
! Template reaction: H_Abstraction ! Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC) S(1441)+S(4451)=C9H16O(48)+S(655) 3.557e+00 3.467 7.980
Estimated using template (O_sec,O_sec_rad) for rate rule (O/H/NonDeO,O_rad/NonDeC)
939977. CCC=C[CH]C=CCC(12) + CCC=CC=CC(CC)OO(1441) CCC=CC=CC(O)CC(48) + CCC=CC=CC([O])CC(4451) Substitution_O
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.8
Arrhenius(A=(0.0276804,'m^3/(mol*s)'), n=2.54472, Ea=(39.1189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)""")
! Template reaction: Substitution_O ! Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH) C9H15(12)+S(1441)=C9H16O(48)+S(4451) 2.768e+04 2.545 9.350
Estimated using template (O-HOs,CsJ) for rate rule (O-HOs(Cs),CsJ-CdCsH)